(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide

C31H47N7O6 — CID 102058585

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
SMILESCC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
InChIInChI=1S/C31H47N7O6/c1-6-19(4)28(29(32)42)38-27(41)15-26(40)23(12-18(2)3)36-31(44)25(14-22-16-33-17-34-22)37-30(43)24(35-20(5)39)13-21-10-8-7-9-11-21/h7-11,16-19,23-26,28,40H,6,12-15H2,1-5H3,(H2,32,42)(H,33,34)(H,35,39)(H,36,44)(H,37,43)(H,38,41)/t19-,23-,24-,25-,26?,28-/m0/s1
InChIKeyCKCITZPMCRNTMC-HQICSAPWSA-N
MW613.76 g/mol
LogP0.48
Rot. Bonds18

About (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide

(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide (PubChem CID 102058585) has the molecular formula C31H47N7O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
PubChem CID102058585
Molecular FormulaC31H47N7O6
Molecular Weight613.76 g/mol
Exact Mass613.36
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
SMILESCC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
InChIInChI=1S/C31H47N7O6/c1-6-19(4)28(29(32)42)38-27(41)15-26(40)23(12-18(2)3)36-31(44)25(14-22-16-33-17-34-22)37-30(43)24(35-20(5)39)13-21-10-8-7-9-11-21/h7-11,16-19,23-26,28,40H,6,12-15H2,1-5H3,(H2,32,42)(H,33,34)(H,35,39)(H,36,44)(H,37,43)(H,38,41)/t19-,23-,24-,25-,26?,28-/m0/s1
InChIKeyCKCITZPMCRNTMC-HQICSAPWSA-N
XLogP0.48
TPSA208.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 50.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70428766
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10819169
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428844
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18748561
(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 88666506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70460518
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22657434
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 71699434
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18498007
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429547

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide (CID 102058585) is (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide is CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The InChIKey is CKCITZPMCRNTMC-HQICSAPWSA-N. The full InChI is InChI=1S/C31H47N7O6/c1-6-19(4)28(29(32)42)38-27(41)15-26(40)23(12-18(2)3)36-31(44)25(14-22-16-33-17-34-22)37-30(43)24(35-20(5)39)13-21-10-8-7-9-11-21/h7-11,16-19,23-26,28,40H,6,12-15H2,1-5H3,(H2,32,42)(H,33,34)(H,35,39)(H,36,44)(H,37,43)(H,38,41)/t19-,23-,24-,25-,26?,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide has a molecular weight of 613.76 g/mol, XLogP of 0.48, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 102058585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).