(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid

C39H47FN2O12 — CID 158996457

IUPAC(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C39H47FN2O12/c1-23-7-9-25(10-8-23)17-33(34(46)21-26(24(2)43)11-14-35(47)48)42-39(54)29(18-27-5-3-4-6-32(27)40)20-31(45)22-41-38(53)28(12-15-36(49)50)19-30(44)13-16-37(51)52/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,51,52)/t26?,28-,29-,33+/m1/s1
InChIKeyQXZYCDGDOZOKKH-UVPMGCLRSA-N
MW754.81 g/mol
LogP3.43
Rot. Bonds26

About (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid

(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid (PubChem CID 158996457) has the molecular formula C39H47FN2O12 and a molecular weight of 754.81 g/mol. Its IUPAC name is (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid.

Molecular Properties

Compound Name(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid
PubChem CID158996457
Molecular FormulaC39H47FN2O12
Molecular Weight754.81 g/mol
Exact Mass754.31
IUPAC Name(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccccc1F
InChIInChI=1S/C39H47FN2O12/c1-23-7-9-25(10-8-23)17-33(34(46)21-26(24(2)43)11-14-35(47)48)42-39(54)29(18-27-5-3-4-6-32(27)40)20-31(45)22-41-38(53)28(12-15-36(49)50)19-30(44)13-16-37(51)52/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,51,52)/t26?,28-,29-,33+/m1/s1
InChIKeyQXZYCDGDOZOKKH-UVPMGCLRSA-N
XLogP3.43
TPSA238.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.81
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid with MolForge

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Related Compounds

(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-3,6-dioxo-1-phenylheptan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-nitrophenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(4-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid;(Z,6R)-6-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-nitrophenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxonon-2-enedioic acid
CID 158996453
(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid
CID 161010114
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
(3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid
CID 158031119
(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid
CID 158655154
(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid;propan-1-amine;propane;tungsten(2+)
CID 158655153
N-[2-[[(4R)-5-[[(2S,5R)-5-acetyl-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-2-oxoethyl]hexadecanamide
CID 58528646
5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide
CID 157409566
7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
CID 158099531
(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
CID 161010113
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
CID 143947114
2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
CID 160735647

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid?
The IUPAC name of (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid (CID 158996457) is (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid.
What is the SMILES notation for (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid?
The canonical SMILES for (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid is CC(=O)C(CCC(=O)O)CC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CCC(=O)O)Cc1ccccc1F.
What is the InChIKey of (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid?
The InChIKey is QXZYCDGDOZOKKH-UVPMGCLRSA-N. The full InChI is InChI=1S/C39H47FN2O12/c1-23-7-9-25(10-8-23)17-33(34(46)21-26(24(2)43)11-14-35(47)48)42-39(54)29(18-27-5-3-4-6-32(27)40)20-31(45)22-41-38(53)28(12-15-36(49)50)19-30(44)13-16-37(51)52/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,51,52)/t26?,28-,29-,33+/m1/s1.
What are the key properties of (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid?
(4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid has a molecular weight of 754.81 g/mol, XLogP of 3.43, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4R)-5-[[(2S,5R)-5-(2-carboxyethyl)-1-(4-methylphenyl)-3,6-dioxoheptan-2-yl]amino]-4-[(2-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-6-oxononanedioic acid is sourced from PubChem (CID 158996457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).