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

C36H53N5O8 — CID 56664680

IUPAC(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C36H53N5O8/c1-8-24(6)33(36(48)41(7)30-16-12-13-17-37-30)40-34(46)26(23(4)5)19-29(42)27(18-22(2)3)39-35(47)28(20-32(44)45)38-31(43)21-49-25-14-10-9-11-15-25/h9-17,22-24,26-29,33,42H,8,18-21H2,1-7H3,(H,38,43)(H,39,47)(H,40,46)(H,44,45)/t24-,26+,27+,28-,29?,33+/m1/s1
InChIKeyZPWKVMAYCMIMPO-KJBNLFAXSA-N
MW683.85 g/mol
LogP3.17
Rot. Bonds20

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

(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid (PubChem CID 56664680) has the molecular formula C36H53N5O8 and a molecular weight of 683.85 g/mol. Its IUPAC name is (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
PubChem CID56664680
Molecular FormulaC36H53N5O8
Molecular Weight683.85 g/mol
Exact Mass683.39
IUPAC Name(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C36H53N5O8/c1-8-24(6)33(36(48)41(7)30-16-12-13-17-37-30)40-34(46)26(23(4)5)19-29(42)27(18-22(2)3)39-35(47)28(20-32(44)45)38-31(43)21-49-25-14-10-9-11-15-25/h9-17,22-24,26-29,33,42H,8,18-21H2,1-7H3,(H,38,43)(H,39,47)(H,40,46)(H,44,45)/t24-,26+,27+,28-,29?,33+/m1/s1
InChIKeyZPWKVMAYCMIMPO-KJBNLFAXSA-N
XLogP3.17
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.85
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The IUPAC name of (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid (CID 56664680) is (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid.
What is the SMILES notation for (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The canonical SMILES for (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1.
What is the InChIKey of (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The InChIKey is ZPWKVMAYCMIMPO-KJBNLFAXSA-N. The full InChI is InChI=1S/C36H53N5O8/c1-8-24(6)33(36(48)41(7)30-16-12-13-17-37-30)40-34(46)26(23(4)5)19-29(42)27(18-22(2)3)39-35(47)28(20-32(44)45)38-31(43)21-49-25-14-10-9-11-15-25/h9-17,22-24,26-29,33,42H,8,18-21H2,1-7H3,(H,38,43)(H,39,47)(H,40,46)(H,44,45)/t24-,26+,27+,28-,29?,33+/m1/s1.
What are the key properties of (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
(3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid has a molecular weight of 683.85 g/mol, XLogP of 3.17, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid is sourced from PubChem (CID 56664680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).