(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-phenylacetyl)amino]butanoic acid

C39H57N5O7 — CID 56681670

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-phenylacetyl)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)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C39H57N5O7/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)23-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(24-35(47)48)41-34(46)22-28-17-11-8-12-18-28/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
InChIKeyBGPNTBTZDFVHQN-AYGOVYNNSA-N
MW707.91 g/mol
LogP4.26
Rot. Bonds19

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-phenylacetyl)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-phenylacetyl)amino]butanoic acid (PubChem CID 56681670) has the molecular formula C39H57N5O7 and a molecular weight of 707.91 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-phenylacetyl)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-phenylacetyl)amino]butanoic acid
PubChem CID56681670
Molecular FormulaC39H57N5O7
Molecular Weight707.91 g/mol
Exact Mass707.43
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-phenylacetyl)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)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C39H57N5O7/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)23-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(24-35(47)48)41-34(46)22-28-17-11-8-12-18-28/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
InChIKeyBGPNTBTZDFVHQN-AYGOVYNNSA-N
XLogP4.26
TPSA178.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.91
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-phenylacetyl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Frunexian
CID 118291958
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(3-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479298
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(4-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479299
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
(D-Pyr)-(D-Cys)-Bip-Arg
CID 129012462
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
CID 14803056
ethyl 1-[[(2S)-1-[[3-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 15109764
N-[(2S)-1-[[3-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(dimethylamino)piperidine-1-carboxamide
CID 15109767
(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
(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide
CID 71457568
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 44311168
(D-Pyr)-(D-Cys)-Bip-Lys
CID 129012463

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-phenylacetyl)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-phenylacetyl)amino]butanoic acid (CID 56681670) 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-phenylacetyl)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-phenylacetyl)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-phenylacetyl)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)Cc1ccccc1)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-phenylacetyl)amino]butanoic acid?
The InChIKey is BGPNTBTZDFVHQN-AYGOVYNNSA-N. The full InChI is InChI=1S/C39H57N5O7/c1-6-26(4)36(39(51)44(5)33-19-13-14-20-40-33)43-37(49)29(25(2)3)23-32(45)30(21-27-15-9-7-10-16-27)42-38(50)31(24-35(47)48)41-34(46)22-28-17-11-8-12-18-28/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-phenylacetyl)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-phenylacetyl)amino]butanoic acid has a molecular weight of 707.91 g/mol, XLogP of 4.26, 19 rotatable bonds, 5 hydrogen bond donors, and 7 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-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 56681670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).