3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate

C39H64N3O5S2- — CID 18730651

About 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate

3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate (PubChem CID 18730651) has the molecular formula C39H64N3O5S2- and a molecular weight of 719.09 g/mol. Its IUPAC name is 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate.

Molecular Properties

• Compound Name: 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate
• PubChem CID: 18730651
• Molecular Formula: C39H64N3O5S2-
• Molecular Weight: 719.09 g/mol
• Exact Mass: 718.43
• IUPAC Name: 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate
• SMILES: CC(=O)C(CC(=O)[O-])SSCCC/C(N)=N\CCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C39H65N3O5S2/c1-25(2)9-7-10-26(3)31-14-15-32-30-13-12-28-23-29(16-18-38(28,5)33(30)17-19-39(31,32)6)47-37(46)42-21-20-41-35(40)11-8-22-48-49-34(27(4)43)24-36(44)45/h12,25-26,29-34H,7-11,13-24H2,1-6H3,(H2,40,41)(H,42,46)(H,44,45)/p-1
• InChIKey: NBVKDVXVRYNHDX-UHFFFAOYSA-M
• XLogP: 7.74
• TPSA: 133.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.09
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate?

The IUPAC name of 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate (CID 18730651) is 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate.

What is the SMILES notation for 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate?

The canonical SMILES for 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate is CC(=O)C(CC(=O)[O-])SSCCC/C(N)=N\CCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate?

The InChIKey is NBVKDVXVRYNHDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H65N3O5S2/c1-25(2)9-7-10-26(3)31-14-15-32-30-13-12-28-23-29(16-18-38(28,5)33(30)17-19-39(31,32)6)47-37(46)42-21-20-41-35(40)11-8-22-48-49-34(27(4)43)24-36(44)45/h12,25-26,29-34H,7-11,13-24H2,1-6H3,(H2,40,41)(H,42,46)(H,44,45)/p-1.

What are the key properties of 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate?

3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate has a molecular weight of 719.09 g/mol, XLogP of 7.74, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-4-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylimino]butyl]disulfanyl]-4-oxopentanoate is sourced from PubChem (CID 18730651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).