[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C63H87N5O10 — CID 88921189

IUPAC[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C63H87N5O10/c1-7-8-18-56(59(64)71)67(47-22-19-45(20-23-47)41-77-61(73)78-49-26-24-48(25-27-49)68(74)75)60(72)55(39-44-16-10-9-11-17-44)66-58(70)32-31-57(69)65-37-13-38-76-50-33-35-62(5)46(40-50)21-28-51-53-30-29-52(43(4)15-12-14-42(2)3)63(53,6)36-34-54(51)62/h9-11,16-17,19-27,42-43,50-56H,7-8,12-15,18,28-41H2,1-6H3,(H2,64,71)(H,65,69)(H,66,70)/t43-,50+,51?,52-,53?,54?,55+,56+,62+,63-/m1/s1
InChIKeyJAPXVAXOFCIWIN-WQVOYMODSA-N
MW1074.41 g/mol
LogP12.13
Rot. Bonds27

About [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 88921189) has the molecular formula C63H87N5O10 and a molecular weight of 1074.41 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID88921189
Molecular FormulaC63H87N5O10
Molecular Weight1074.41 g/mol
Exact Mass1073.65
IUPAC Name[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C63H87N5O10/c1-7-8-18-56(59(64)71)67(47-22-19-45(20-23-47)41-77-61(73)78-49-26-24-48(25-27-49)68(74)75)60(72)55(39-44-16-10-9-11-17-44)66-58(70)32-31-57(69)65-37-13-38-76-50-33-35-62(5)46(40-50)21-28-51-53-30-29-52(43(4)15-12-14-42(2)3)63(53,6)36-34-54(51)62/h9-11,16-17,19-27,42-43,50-56H,7-8,12-15,18,28-41H2,1-6H3,(H2,64,71)(H,65,69)(H,66,70)/t43-,50+,51?,52-,53?,54?,55+,56+,62+,63-/m1/s1
InChIKeyJAPXVAXOFCIWIN-WQVOYMODSA-N
XLogP12.13
TPSA209.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.41
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

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Related Compounds

(2S)-4-amino-2-[N-[(2S)-2-[[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]propanoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-4-oxobutanoic acid
CID 175154939
[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
[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-[[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-[[(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
[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-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-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;methane
CID 159650954
[(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)-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
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'-[1-[[6-(N-benzhydryl-4-methoxyanilino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-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]butanediamide
CID 175153527
[4-[[2-[[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 123983805

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 88921189) is [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CCCC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is JAPXVAXOFCIWIN-WQVOYMODSA-N. The full InChI is InChI=1S/C63H87N5O10/c1-7-8-18-56(59(64)71)67(47-22-19-45(20-23-47)41-77-61(73)78-49-26-24-48(25-27-49)68(74)75)60(72)55(39-44-16-10-9-11-17-44)66-58(70)32-31-57(69)65-37-13-38-76-50-33-35-62(5)46(40-50)21-28-51-53-30-29-52(43(4)15-12-14-42(2)3)63(53,6)36-34-54(51)62/h9-11,16-17,19-27,42-43,50-56H,7-8,12-15,18,28-41H2,1-6H3,(H2,64,71)(H,65,69)(H,66,70)/t43-,50+,51?,52-,53?,54?,55+,56+,62+,63-/m1/s1.
What are the key properties of [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1074.41 g/mol, XLogP of 12.13, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-amino-1-oxohexan-2-yl]-[(2S)-2-[[4-[3-[[(3S,10R,13R,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-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 88921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).