(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C42H48N6O8 — CID 139375246

IUPAC(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C42H48N6O8/c1-25-29(11-9-13-31(25)45-39(49)33-19-37(55-3)27(21-43-33)23-47-17-7-5-15-35(47)41(51)52)30-12-10-14-32(26(30)2)46-40(50)34-20-38(56-4)28(22-44-34)24-48-18-8-6-16-36(48)42(53)54/h9-14,19-22,35-36H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1
InChIKeyZJOPMSWYHSBCMQ-ZPGRZCPFSA-N
MW764.88 g/mol
LogP6.16
Rot. Bonds13

About (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139375246) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID139375246
Molecular FormulaC42H48N6O8
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C42H48N6O8/c1-25-29(11-9-13-31(25)45-39(49)33-19-37(55-3)27(21-43-33)23-47-17-7-5-15-35(47)41(51)52)30-12-10-14-32(26(30)2)46-40(50)34-20-38(56-4)28(22-44-34)24-48-18-8-6-16-36(48)42(53)54/h9-14,19-22,35-36H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1
InChIKeyZJOPMSWYHSBCMQ-ZPGRZCPFSA-N
XLogP6.16
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 139375246) is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZJOPMSWYHSBCMQ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-25-29(11-9-13-31(25)45-39(49)33-19-37(55-3)27(21-43-33)23-47-17-7-5-15-35(47)41(51)52)30-12-10-14-32(26(30)2)46-40(50)34-20-38(56-4)28(22-44-34)24-48-18-8-6-16-36(48)42(53)54/h9-14,19-22,35-36H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t35-,36-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 764.88 g/mol, XLogP of 6.16, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139375246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).