[4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

C91H113N5O10 — CID 126495314

About [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (PubChem CID 126495314) has the molecular formula C91H113N5O10 and a molecular weight of 1436.93 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
• PubChem CID: 126495314
• Molecular Formula: C91H113N5O10
• Molecular Weight: 1436.93 g/mol
• Exact Mass: 1435.85
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
• SMILES: COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc(C)cc3)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C91H113N5O10/c1-63(2)21-19-22-65(4)79-48-49-80-78-47-38-72-60-77(52-54-89(72,5)81(78)53-55-90(79,80)6)103-58-20-56-92-84(97)50-51-85(98)95-83(59-66-34-43-75(44-35-66)104-61-67-23-11-8-12-24-67)87(100)96-82(86(99)94-73-39-32-68(33-40-73)62-105-88(101)106-76-41-30-64(3)31-42-76)29-17-18-57-93-91(69-25-13-9-14-26-69,70-27-15-10-16-28-70)71-36-45-74(102-7)46-37-71/h8-16,23-28,30-46,63,65,77-83,93H,17-22,29,47-62H2,1-7H3,(H,92,97)(H,94,99)(H,95,98)(H,96,100)/t65-,77+,78+,79-,80+,81+,82+,83+,89+,90-/m1/s1
• InChIKey: RUILBAGOAZYQOX-QZVPHYAISA-N
• XLogP: 17.91
• TPSA: 191.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.93
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (CID 126495314) is [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is COc1ccc(C(NCCCC[C@H](NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCC(=O)NCCCO[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C(=O)Nc2ccc(COC(=O)Oc3ccc(C)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

The InChIKey is RUILBAGOAZYQOX-QZVPHYAISA-N. The full InChI is InChI=1S/C91H113N5O10/c1-63(2)21-19-22-65(4)79-48-49-80-78-47-38-72-60-77(52-54-89(72,5)81(78)53-55-90(79,80)6)103-58-20-56-92-84(97)50-51-85(98)95-83(59-66-34-43-75(44-35-66)104-61-67-23-11-8-12-24-67)87(100)96-82(86(99)94-73-39-32-68(33-40-73)62-105-88(101)106-76-41-30-64(3)31-42-76)29-17-18-57-93-91(69-25-13-9-14-26-69,70-27-15-10-16-28-70)71-36-45-74(102-7)46-37-71/h8-16,23-28,30-46,63,65,77-83,93H,17-22,29,47-62H2,1-7H3,(H,92,97)(H,94,99)(H,95,98)(H,96,100)/t65-,77+,78+,79-,80+,81+,82+,83+,89+,90-/m1/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?

[4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate has a molecular weight of 1436.93 g/mol, XLogP of 17.91, 36 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[4-[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]propylamino]-4-oxobutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is sourced from PubChem (CID 126495314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).