(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid

C30H34ClFN2O5 — CID 10303009

IUPAC(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C30H34ClFN2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1
InChIKeyVMFKVMVZKRUXNC-SVBPBHIXSA-N
MW557.06 g/mol
LogP6.00
Rot. Bonds13

About (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 10303009) has the molecular formula C30H34ClFN2O5 and a molecular weight of 557.06 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID10303009
Molecular FormulaC30H34ClFN2O5
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC Name(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C30H34ClFN2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1
InChIKeyVMFKVMVZKRUXNC-SVBPBHIXSA-N
XLogP6.00
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid with MolForge

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Related Compounds

(4S,13E)-20-chloro-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,13,17(21),18-heptaene-4-carboxylic acid
CID 76314217
(3S)-7-chloro-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaene-3-carboxylic acid
CID 76314218
(3S,13E)-7-chloro-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(20),6,8,10(22),13,17(21),18-heptaene-3-carboxylic acid
CID 76321498
(4S)-20-chloro-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.16,10]docosa-1(20),6(22),7,9,17(21),18-hexaene-4-carboxylic acid
CID 76325099
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91894927
N-(2-amino-2-oxoethyl)-3-[(2-chloro-4-fluorophenyl)methoxy]benzamide
CID 53623677
(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one
CID 164640274
(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one
CID 164640274
(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 10232017
(3S)-3-(3,4-diethoxyphenyl)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 10232017
(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10280459
(3S)-3-[[(2S)-2-[3-[(2,6-difluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10280459

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid (CID 10303009) is (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(OCC)c1)n1cc(C)cc(Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is VMFKVMVZKRUXNC-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34ClFN2O5/c1-4-6-13-27(29(37)33-26(17-28(35)36)20-9-7-10-22(15-20)39-5-2)34-18-19(3)14-21(30(34)38)16-23-24(31)11-8-12-25(23)32/h7-12,14-15,18,26-27H,4-6,13,16-17H2,1-3H3,(H,33,37)(H,35,36)/t26-,27-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid?
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 557.06 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 10303009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).