(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid

C39H57N5O8 — CID 56664679

IUPAC(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C39H57N5O8/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)22-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(23-35(47)48)41-34(46)24-52-28-17-11-8-12-18-28/h8,11-14,17-20,25-27,29-32,36,45H,6-7,9-10,15-16,21-24H2,1-5H3,(H,41,46)(H,42,50)(H,43,49)(H,47,48)/t26-,29+,30+,31-,32?,36+/m1/s1
InChIKeyQEXACAZNQMMROC-AYGOVYNNSA-N
MW723.91 g/mol
LogP4.09
Rot. Bonds20

About (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid

(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid (PubChem CID 56664679) has the molecular formula C39H57N5O8 and a molecular weight of 723.91 g/mol. Its IUPAC name is (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
PubChem CID56664679
Molecular FormulaC39H57N5O8
Molecular Weight723.91 g/mol
Exact Mass723.42
IUPAC Name(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C39H57N5O8/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)22-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(23-35(47)48)41-34(46)24-52-28-17-11-8-12-18-28/h8,11-14,17-20,25-27,29-32,36,45H,6-7,9-10,15-16,21-24H2,1-5H3,(H,41,46)(H,42,50)(H,43,49)(H,47,48)/t26-,29+,30+,31-,32?,36+/m1/s1
InChIKeyQEXACAZNQMMROC-AYGOVYNNSA-N
XLogP4.09
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.91
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-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-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The IUPAC name of (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid (CID 56664679) is (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid.
What is the SMILES notation for (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The canonical SMILES for (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-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](CC1CCCCC1)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-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
The InChIKey is QEXACAZNQMMROC-AYGOVYNNSA-N. The full InChI is InChI=1S/C39H57N5O8/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)22-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(23-35(47)48)41-34(46)24-52-28-17-11-8-12-18-28/h8,11-14,17-20,25-27,29-32,36,45H,6-7,9-10,15-16,21-24H2,1-5H3,(H,41,46)(H,42,50)(H,43,49)(H,47,48)/t26-,29+,30+,31-,32?,36+/m1/s1.
What are the key properties of (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid?
(3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid has a molecular weight of 723.91 g/mol, XLogP of 4.09, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]carbamoyl]heptan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]butanoic acid is sourced from PubChem (CID 56664679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).