N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide

C43H65N7O7 — CID 166738578

IUPACN-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide
SMILESCCN(CCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)CNC(=O)C1CCCCC1)c1ccccc1C)C(=O)NC(C(N)=O)[C@@H](C)O)C(C)C
InChIInChI=1S/C43H65N7O7/c1-7-49(28(2)3)25-17-16-23-34(42(56)48-38(31(6)51)39(44)53)46-43(57)35(26-32-19-10-8-11-20-32)47-40(54)30(5)50(36-24-15-14-18-29(36)4)37(52)27-45-41(55)33-21-12-9-13-22-33/h8,10-11,14-15,18-20,24,28,30-31,33-35,38,51H,7,9,12-13,16-17,21-23,25-27H2,1-6H3,(H2,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t30-,31+,34-,35?,38?/m0/s1
InChIKeyVOVXPTVQHMCFMY-XVWWWOOQSA-N
MW792.04 g/mol
LogP2.88
Rot. Bonds22

About N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide

N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 166738578) has the molecular formula C43H65N7O7 and a molecular weight of 792.04 g/mol. Its IUPAC name is N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide
PubChem CID166738578
Molecular FormulaC43H65N7O7
Molecular Weight792.04 g/mol
Exact Mass791.49
IUPAC NameN-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide
SMILESCCN(CCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)CNC(=O)C1CCCCC1)c1ccccc1C)C(=O)NC(C(N)=O)[C@@H](C)O)C(C)C
InChIInChI=1S/C43H65N7O7/c1-7-49(28(2)3)25-17-16-23-34(42(56)48-38(31(6)51)39(44)53)46-43(57)35(26-32-19-10-8-11-20-32)47-40(54)30(5)50(36-24-15-14-18-29(36)4)37(52)27-45-41(55)33-21-12-9-13-22-33/h8,10-11,14-15,18-20,24,28,30-31,33-35,38,51H,7,9,12-13,16-17,21-23,25-27H2,1-6H3,(H2,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t30-,31+,34-,35?,38?/m0/s1
InChIKeyVOVXPTVQHMCFMY-XVWWWOOQSA-N
XLogP2.88
TPSA203.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.04
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[(2S)-1-[[2-[[(2S)-1-[[(3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 166738577
(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide
CID 166738715
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707031
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18742537
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 22657500
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide
CID 177196008
N-[2-[[1-[[1-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 78383844
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 71407717
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide (CID 166738578) is N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide is CCN(CCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)CNC(=O)C1CCCCC1)c1ccccc1C)C(=O)NC(C(N)=O)[C@@H](C)O)C(C)C.
What is the InChIKey of N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is VOVXPTVQHMCFMY-XVWWWOOQSA-N. The full InChI is InChI=1S/C43H65N7O7/c1-7-49(28(2)3)25-17-16-23-34(42(56)48-38(31(6)51)39(44)53)46-43(57)35(26-32-19-10-8-11-20-32)47-40(54)30(5)50(36-24-15-14-18-29(36)4)37(52)27-45-41(55)33-21-12-9-13-22-33/h8,10-11,14-15,18-20,24,28,30-31,33-35,38,51H,7,9,12-13,16-17,21-23,25-27H2,1-6H3,(H2,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t30-,31+,34-,35?,38?/m0/s1.
What are the key properties of N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide?
N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 792.04 g/mol, XLogP of 2.88, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[(2S)-1-[[1-[[(2S)-1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-6-[ethyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylanilino)-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 166738578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).