N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide

C53H86N4O6S — CID 126495305

About N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide

N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide (PubChem CID 126495305) has the molecular formula C53H86N4O6S and a molecular weight of 907.36 g/mol. Its IUPAC name is N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide
• PubChem CID: 126495305
• Molecular Formula: C53H86N4O6S
• Molecular Weight: 907.36 g/mol
• Exact Mass: 906.63
• IUPAC Name: N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)CCC(=O)NCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C53H86N4O6S/c1-35(2)11-9-12-37(5)43-20-21-44-42-19-16-39-33-41(25-28-52(39,6)45(42)26-29-53(43,44)7)63-31-10-30-54-48(59)23-24-49(60)56-46(22-13-36(3)4)51(62)57-47(27-32-64-8)50(61)55-40-17-14-38(34-58)15-18-40/h14-18,35-37,41-47,58H,9-13,19-34H2,1-8H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)/t37-,41+,42+,43-,44+,45+,46+,47+,52+,53-/m1/s1
• InChIKey: NUXVZFRHALVJRN-KMWXYTRVSA-N
• XLogP: 9.99
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.36
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide?

The IUPAC name of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide (CID 126495305) is N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide.

What is the SMILES notation for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide?

The canonical SMILES for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide is CSCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)CCC(=O)NCCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide?

The InChIKey is NUXVZFRHALVJRN-KMWXYTRVSA-N. The full InChI is InChI=1S/C53H86N4O6S/c1-35(2)11-9-12-37(5)43-20-21-44-42-19-16-39-33-41(25-28-52(39,6)45(42)26-29-53(43,44)7)63-31-10-30-54-48(59)23-24-49(60)56-46(22-13-36(3)4)51(62)57-47(27-32-64-8)50(61)55-40-17-14-38(34-58)15-18-40/h14-18,35-37,41-47,58H,9-13,19-34H2,1-8H3,(H,54,59)(H,55,61)(H,56,60)(H,57,62)/t37-,41+,42+,43-,44+,45+,46+,47+,52+,53-/m1/s1.

What are the key properties of N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide?

N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide has a molecular weight of 907.36 g/mol, XLogP of 9.99, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]-N'-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]butanediamide is sourced from PubChem (CID 126495305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).