(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid

C36H53N5O7 — CID 102504419

IUPAC(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)O)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C36H53N5O7/c1-7-24(6)33(35(46)38-21-26-15-11-12-16-37-26)41-34(45)27(23(4)5)19-30(42)28(17-22(2)3)39-32(44)20-29(36(47)48)40-31(43)18-25-13-9-8-10-14-25/h8-16,22-24,27-30,33,42H,7,17-21H2,1-6H3,(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H,47,48)/t24-,27-,28-,29-,30-,33-/m0/s1
InChIKeyZBONRVYMTJDYFB-BZRHSMGTSA-N
MW667.85 g/mol
LogP2.98
Rot. Bonds20

About (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid

(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid (PubChem CID 102504419) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
PubChem CID102504419
Molecular FormulaC36H53N5O7
Molecular Weight667.85 g/mol
Exact Mass667.39
IUPAC Name(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)O)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C36H53N5O7/c1-7-24(6)33(35(46)38-21-26-15-11-12-16-37-26)41-34(45)27(23(4)5)19-30(42)28(17-22(2)3)39-32(44)20-29(36(47)48)40-31(43)18-25-13-9-8-10-14-25/h8-16,22-24,27-30,33,42H,7,17-21H2,1-6H3,(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H,47,48)/t24-,27-,28-,29-,30-,33-/m0/s1
InChIKeyZBONRVYMTJDYFB-BZRHSMGTSA-N
XLogP2.98
TPSA186.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
CID 50897104
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
CID 5481405
tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7S)-7-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15109751
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102504294
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
CID 50909047
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,5R,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 10328473
(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
CID 46936794
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
N-[1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-(naphthalen-1-ylmethoxy)-2-propan-2-yl-5-(propan-2-ylamino)hexanamide
CID 25032398
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342256

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid (CID 102504419) is (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)O)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid?
The InChIKey is ZBONRVYMTJDYFB-BZRHSMGTSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-7-24(6)33(35(46)38-21-26-15-11-12-16-37-26)41-34(45)27(23(4)5)19-30(42)28(17-22(2)3)39-32(44)20-29(36(47)48)40-31(43)18-25-13-9-8-10-14-25/h8-16,22-24,27-30,33,42H,7,17-21H2,1-6H3,(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H,47,48)/t24-,27-,28-,29-,30-,33-/m0/s1.
What are the key properties of (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid?
(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid has a molecular weight of 667.85 g/mol, XLogP of 2.98, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 102504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).