15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

C51H67N3O8 — CID 170160695

IUPAC15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCOc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)Oc2ccc3c(ccc4c5c(ccc43)C=CC5)c2)cc1
InChIInChI=1S/C51H67N3O8/c1-49(2,3)62-48(58)53-51(6,7)31-33-54(32-13-11-9-10-12-30-50(4,5)52-47(57)60-35-36-20-24-39(59-8)25-21-36)45(55)18-15-19-46(56)61-40-26-29-42-38(34-40)23-28-43-41-17-14-16-37(41)22-27-44(42)43/h14,16,20-29,34H,9-13,15,17-19,30-33,35H2,1-8H3,(H,52,57)(H,53,58)
InChIKeyAGBGPYBSXVHPBE-UHFFFAOYSA-N
MW850.11 g/mol
LogP11.21
Rot. Bonds21

About 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (PubChem CID 170160695) has the molecular formula C51H67N3O8 and a molecular weight of 850.11 g/mol. Its IUPAC name is 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
PubChem CID170160695
Molecular FormulaC51H67N3O8
Molecular Weight850.11 g/mol
Exact Mass849.49
IUPAC Name15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCOc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)Oc2ccc3c(ccc4c5c(ccc43)C=CC5)c2)cc1
InChIInChI=1S/C51H67N3O8/c1-49(2,3)62-48(58)53-51(6,7)31-33-54(32-13-11-9-10-12-30-50(4,5)52-47(57)60-35-36-20-24-39(59-8)25-21-36)45(55)18-15-19-46(56)61-40-26-29-42-38(34-40)23-28-43-41-17-14-16-37(41)22-27-44(42)43/h14,16,20-29,34H,9-13,15,17-19,30-33,35H2,1-8H3,(H,52,57)(H,53,58)
InChIKeyAGBGPYBSXVHPBE-UHFFFAOYSA-N
XLogP11.21
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.11
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The IUPAC name of 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (CID 170160695) is 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.
What is the SMILES notation for 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The canonical SMILES for 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is COc1ccc(COC(=O)NC(C)(C)CCCCCCCN(CCC(C)(C)NC(=O)OC(C)(C)C)C(=O)CCCC(=O)Oc2ccc3c(ccc4c5c(ccc43)C=CC5)c2)cc1.
What is the InChIKey of 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The InChIKey is AGBGPYBSXVHPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N3O8/c1-49(2,3)62-48(58)53-51(6,7)31-33-54(32-13-11-9-10-12-30-50(4,5)52-47(57)60-35-36-20-24-39(59-8)25-21-36)45(55)18-15-19-46(56)61-40-26-29-42-38(34-40)23-28-43-41-17-14-16-37(41)22-27-44(42)43/h14,16,20-29,34H,9-13,15,17-19,30-33,35H2,1-8H3,(H,52,57)(H,53,58).
What are the key properties of 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate has a molecular weight of 850.11 g/mol, XLogP of 11.21, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15H-cyclopenta[a]phenanthren-3-yl 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is sourced from PubChem (CID 170160695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).