[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

C66H94N4O8 — CID 90146863

IUPAC[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
SMILESCCCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)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(COC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C66H94N4O8/c1-8-9-11-20-59(63(74)69-51-26-23-49(24-27-51)44-77-64(75)78-53-28-21-46(4)22-29-53)70-62(73)43-52(41-48-18-12-10-13-19-48)68-61(72)34-33-60(71)67-39-15-40-76-54-35-37-65(6)50(42-54)25-30-55-57-32-31-56(47(5)17-14-16-45(2)3)66(57,7)38-36-58(55)65/h10,12-13,18-19,21-29,45,47,52,54-59H,8-9,11,14-17,20,30-44H2,1-7H3,(H,67,71)(H,68,72)(H,69,74)(H,70,73)/t47-,52+,54+,55+,56-,57+,58+,59+,65+,66-/m1/s1
InChIKeyDZGIIWLXLNIXCG-IESSHTBBSA-N
MW1071.50 g/mol
LogP13.54
Rot. Bonds28

About [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate

[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (PubChem CID 90146863) has the molecular formula C66H94N4O8 and a molecular weight of 1071.50 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
PubChem CID90146863
Molecular FormulaC66H94N4O8
Molecular Weight1071.50 g/mol
Exact Mass1070.71
IUPAC Name[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
SMILESCCCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)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(COC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C66H94N4O8/c1-8-9-11-20-59(63(74)69-51-26-23-49(24-27-51)44-77-64(75)78-53-28-21-46(4)22-29-53)70-62(73)43-52(41-48-18-12-10-13-19-48)68-61(72)34-33-60(71)67-39-15-40-76-54-35-37-65(6)50(42-54)25-30-55-57-32-31-56(47(5)17-14-16-45(2)3)66(57,7)38-36-58(55)65/h10,12-13,18-19,21-29,45,47,52,54-59H,8-9,11,14-17,20,30-44H2,1-7H3,(H,67,71)(H,68,72)(H,69,74)(H,70,73)/t47-,52+,54+,55+,56-,57+,58+,59+,65+,66-/m1/s1
InChIKeyDZGIIWLXLNIXCG-IESSHTBBSA-N
XLogP13.54
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.50
LogP ≤ 513.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(3S)-4-(4-cyanophenyl)-3-[[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]butanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 90154432
[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
[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-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-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 88948465
[(5S)-5-[[(3S)-4-(4-cyanophenyl)-3-[[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]butanoyl]amino]-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-6-oxohexyl]-(4-methoxyphenyl)-diphenylazanium
CID 123892229
[4-[[(2S)-2-[[(2S)-3-(4-cyanophenyl)-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]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate
CID 90154181
N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxy]propyl]-N'-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 90122428
N-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]oxy]propyl]-N'-[1-(4-fluorophenyl)-4-[[1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]butanediamide
CID 90122495
[4-[[2-[[(2S)-4-amino-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]-4-oxobutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 90145097
[4-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-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]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 90145088
[4-[[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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 90122547
[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-(oxidoamino)phenyl]propanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
CID 163524638
[4-[[(2S)-2-[[(3S)-3-[[4-[3-[[(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]-4-(4-fluorophenyl)butyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl [4-[methyl(oxido)amino]phenyl] carbonate
CID 163890458

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The IUPAC name of [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate (CID 90146863) is [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The canonical SMILES for [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is CCCCC[C@H](NC(=O)C[C@H](Cc1ccccc1)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(COC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
The InChIKey is DZGIIWLXLNIXCG-IESSHTBBSA-N. The full InChI is InChI=1S/C66H94N4O8/c1-8-9-11-20-59(63(74)69-51-26-23-49(24-27-51)44-77-64(75)78-53-28-21-46(4)22-29-53)70-62(73)43-52(41-48-18-12-10-13-19-48)68-61(72)34-33-60(71)67-39-15-40-76-54-35-37-65(6)50(42-54)25-30-55-57-32-31-56(47(5)17-14-16-45(2)3)66(57,7)38-36-58(55)65/h10,12-13,18-19,21-29,45,47,52,54-59H,8-9,11,14-17,20,30-44H2,1-7H3,(H,67,71)(H,68,72)(H,69,74)(H,70,73)/t47-,52+,54+,55+,56-,57+,58+,59+,65+,66-/m1/s1.
What are the key properties of [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate?
[4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate has a molecular weight of 1071.50 g/mol, XLogP of 13.54, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(3S)-3-[[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]-4-phenylbutanoyl]amino]heptanoyl]amino]phenyl]methyl (4-methylphenyl) carbonate is sourced from PubChem (CID 90146863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).