(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide

C48H54ClN7O6 — CID 160562080

IUPAC(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide
SMILESCC(C)(N)C(C)(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C48H54ClN7O6/c1-47(2,48(3,4)51)46(62)56-41(21-33-27-54-39-16-15-35(57)24-37(33)39)43(59)23-31(18-28-11-13-34(49)14-12-28)45(61)55-40(19-29-8-7-17-52-25-29)42(58)22-30(44(50)60)20-32-26-53-38-10-6-5-9-36(32)38/h5-17,24-27,30-31,40-41,53-54,57H,18-23,51H2,1-4H3,(H2,50,60)(H,55,61)(H,56,62)/t30-,31+,40-,41-/m0/s1
InChIKeyZFYVPHQFHUFVQY-WJYKLJAUSA-N
MW860.46 g/mol
LogP6.04
Rot. Bonds20

About (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide

(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide (PubChem CID 160562080) has the molecular formula C48H54ClN7O6 and a molecular weight of 860.46 g/mol. Its IUPAC name is (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide
PubChem CID160562080
Molecular FormulaC48H54ClN7O6
Molecular Weight860.46 g/mol
Exact Mass859.38
IUPAC Name(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide
SMILESCC(C)(N)C(C)(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C48H54ClN7O6/c1-47(2,48(3,4)51)46(62)56-41(21-33-27-54-39-16-15-35(57)24-37(33)39)43(59)23-31(18-28-11-13-34(49)14-12-28)45(61)55-40(19-29-8-7-17-52-25-29)42(58)22-30(44(50)60)20-32-26-53-38-10-6-5-9-36(32)38/h5-17,24-27,30-31,40-41,53-54,57H,18-23,51H2,1-4H3,(H2,50,60)(H,55,61)(H,56,62)/t30-,31+,40-,41-/m0/s1
InChIKeyZFYVPHQFHUFVQY-WJYKLJAUSA-N
XLogP6.04
TPSA226.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.46
LogP ≤ 56.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide with MolForge

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Related Compounds

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661596
5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide
CID 58572133
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 10677780
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71458253
trans-(1R,2S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 145181520
tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate
CID 163859241
(2R,5R)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[[(3S)-3-amino-2-oxobutyl]-benzylcarbamoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanamide
CID 158885985
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 10285299
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 122661600
(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 10350941
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
[(4S,7R)-10-amino-7-[[(3S)-6-amino-2,6-dioxohexan-3-yl]carbamoyl]-4-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-5-[[(2R,5S)-8-azaniumyl-2-benzyl-5-[[(2R,5S)-5,8-diamino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-4-oxooctanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxooctanoyl]amino]-2-benzyl-4-oxooctanoyl]amino]-5,10-dioxodecyl]azanium
CID 158631203

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide?
The IUPAC name of (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide (CID 160562080) is (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide?
The canonical SMILES for (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide is CC(C)(N)C(C)(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C[C@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide?
The InChIKey is ZFYVPHQFHUFVQY-WJYKLJAUSA-N. The full InChI is InChI=1S/C48H54ClN7O6/c1-47(2,48(3,4)51)46(62)56-41(21-33-27-54-39-16-15-35(57)24-37(33)39)43(59)23-31(18-28-11-13-34(49)14-12-28)45(61)55-40(19-29-8-7-17-52-25-29)42(58)22-30(44(50)60)20-32-26-53-38-10-6-5-9-36(32)38/h5-17,24-27,30-31,40-41,53-54,57H,18-23,51H2,1-4H3,(H2,50,60)(H,55,61)(H,56,62)/t30-,31+,40-,41-/m0/s1.
What are the key properties of (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide?
(2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide has a molecular weight of 860.46 g/mol, XLogP of 6.04, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(2S,5S)-6-amino-5-(1H-indol-3-ylmethyl)-3,6-dioxo-1-pyridin-3-ylhexan-2-yl]-5-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxohexanamide is sourced from PubChem (CID 160562080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).