(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

C55H77N5O12 — CID 175154939

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCNC(=O)CCC(=O)N[C@@H](C)C(=O)N(c5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C55H77N5O12/c1-34(2)9-7-10-35(3)44-21-22-45-43-20-13-38-31-42(25-27-54(38,5)46(43)26-28-55(44,45)6)70-30-8-29-57-49(62)23-24-50(63)58-36(4)51(64)59(47(52(65)66)32-48(56)61)39-14-11-37(12-15-39)33-71-53(67)72-41-18-16-40(17-19-41)60(68)69/h11-19,34-36,42-47H,7-10,20-33H2,1-6H3,(H2,56,61)(H,57,62)(H,58,63)(H,65,66)/t35-,36+,42?,43+,44-,45+,46+,47+,54+,55-/m1/s1
InChIKeyJTGKIPUBDCCOLN-MISRUOLBSA-N
MW1000.24 g/mol
LogP9.19
Rot. Bonds24

About (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

(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 (PubChem CID 175154939) has the molecular formula C55H77N5O12 and a molecular weight of 1000.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175154939
Molecular FormulaC55H77N5O12
Molecular Weight1000.24 g/mol
Exact Mass999.56
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCNC(=O)CCC(=O)N[C@@H](C)C(=O)N(c5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C55H77N5O12/c1-34(2)9-7-10-35(3)44-21-22-45-43-20-13-38-31-42(25-27-54(38,5)46(43)26-28-55(44,45)6)70-30-8-29-57-49(62)23-24-50(63)58-36(4)51(64)59(47(52(65)66)32-48(56)61)39-14-11-37(12-15-39)33-71-53(67)72-41-18-16-40(17-19-41)60(68)69/h11-19,34-36,42-47H,7-10,20-33H2,1-6H3,(H2,56,61)(H,57,62)(H,58,63)(H,65,66)/t35-,36+,42?,43+,44-,45+,46+,47+,54+,55-/m1/s1
InChIKeyJTGKIPUBDCCOLN-MISRUOLBSA-N
XLogP9.19
TPSA246.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.24
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 (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 with MolForge

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Related Compounds

[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
[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-[[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,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-O-[(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] 1-O-[[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]carbonyloxymethyl] butanedioate
CID 170687871
[(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-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
2-[[4-[3-[[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]propylamino]-4-oxobutanoyl]amino]-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]butanediamide
CID 77465430
[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
6-[[(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]-N-heptylhexanamide
CID 118485961
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OCCCNC(=O)CCC(=O)N[C@@H](C)C(=O)N(c5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)[C@@H](CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is JTGKIPUBDCCOLN-MISRUOLBSA-N. The full InChI is InChI=1S/C55H77N5O12/c1-34(2)9-7-10-35(3)44-21-22-45-43-20-13-38-31-42(25-27-54(38,5)46(43)26-28-55(44,45)6)70-30-8-29-57-49(62)23-24-50(63)58-36(4)51(64)59(47(52(65)66)32-48(56)61)39-14-11-37(12-15-39)33-71-53(67)72-41-18-16-40(17-19-41)60(68)69/h11-19,34-36,42-47H,7-10,20-33H2,1-6H3,(H2,56,61)(H,57,62)(H,58,63)(H,65,66)/t35-,36+,42?,43+,44-,45+,46+,47+,54+,55-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1000.24 g/mol, XLogP of 9.19, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175154939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).