1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide

C43H53N7O6 — CID 59077881

IUPAC1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide
SMILESCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(c2ccccc2)CC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O
InChIInChI=1S/C43H53N7O6/c1-5-34(40(54)50(4)37(41(55)49(3)27-38(44)52)25-32-26-45-35-19-13-12-18-33(32)35)46-39(53)36(24-29-14-8-6-9-15-29)47-42(56)43(48-28(2)51)22-20-31(21-23-43)30-16-10-7-11-17-30/h6-19,26,31,34,36-37,45H,5,20-25,27H2,1-4H3,(H2,44,52)(H,46,53)(H,47,56)(H,48,51)/t31?,34-,36+,37-,43?/m0/s1
InChIKeyOUWIRLKFIUDYLB-XLEGIQJRSA-N
MW763.94 g/mol
LogP3.34
Rot. Bonds16

About 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide

1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide (PubChem CID 59077881) has the molecular formula C43H53N7O6 and a molecular weight of 763.94 g/mol. Its IUPAC name is 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide
PubChem CID59077881
Molecular FormulaC43H53N7O6
Molecular Weight763.94 g/mol
Exact Mass763.41
IUPAC Name1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide
SMILESCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(c2ccccc2)CC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O
InChIInChI=1S/C43H53N7O6/c1-5-34(40(54)50(4)37(41(55)49(3)27-38(44)52)25-32-26-45-35-19-13-12-18-33(32)35)46-39(53)36(24-29-14-8-6-9-15-29)47-42(56)43(48-28(2)51)22-20-31(21-23-43)30-16-10-7-11-17-30/h6-19,26,31,34,36-37,45H,5,20-25,27H2,1-4H3,(H2,44,52)(H,46,53)(H,47,56)(H,48,51)/t31?,34-,36+,37-,43?/m0/s1
InChIKeyOUWIRLKFIUDYLB-XLEGIQJRSA-N
XLogP3.34
TPSA186.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.94
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
CID 21350543
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 10282106
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
CID 25033790
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(2R,3S)-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2,3-dimethylpentanamide
CID 89404296
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 22657603
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221933
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10701231
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 10746830

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide?
The IUPAC name of 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide (CID 59077881) is 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide?
The canonical SMILES for 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide is CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(C)=O)CCC(c2ccccc2)CC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O.
What is the InChIKey of 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide?
The InChIKey is OUWIRLKFIUDYLB-XLEGIQJRSA-N. The full InChI is InChI=1S/C43H53N7O6/c1-5-34(40(54)50(4)37(41(55)49(3)27-38(44)52)25-32-26-45-35-19-13-12-18-33(32)35)46-39(53)36(24-29-14-8-6-9-15-29)47-42(56)43(48-28(2)51)22-20-31(21-23-43)30-16-10-7-11-17-30/h6-19,26,31,34,36-37,45H,5,20-25,27H2,1-4H3,(H2,44,52)(H,46,53)(H,47,56)(H,48,51)/t31?,34-,36+,37-,43?/m0/s1.
What are the key properties of 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide?
1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide has a molecular weight of 763.94 g/mol, XLogP of 3.34, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 59077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).