ICATIBANT

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7PG89G35Q7
EPA CompTox DTXSID20903963

Structure

InChI Key QURWXBZNHXJZBE-MCDGZUPGSA-N
Smiles N[C@H](CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
InChI
InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H89N19O13S1
Molecular Weight 1303.66
AlogP -0.19
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 30.0
Polar Surface Area 533.67
Heavy Atoms 92.0

Cross References

Resources Reference
CAS NUMBER 130308-48-4
NORMAN SUSDAT
FDA SRS 7PG89G35Q7
PubChem 71364
ChemSpider 64461.0
CONTENTS