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

C42H48N6O6 — CID 155384971

IUPAC(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C42H48N6O6/c1-25-19-35(43-21-29(25)23-47-17-7-5-15-37(47)41(51)52)39(49)45-33-13-9-11-31(27(33)3)32-12-10-14-34(28(32)4)46-40(50)36-20-26(2)30(22-44-36)24-48-18-8-6-16-38(48)42(53)54/h9-14,19-22,37-38H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t37-,38-/m0/s1
InChIKeyBTBICIDRQLJPRS-UWXQCODUSA-N
MW732.88 g/mol
LogP6.76
Rot. Bonds11

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

(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 155384971) has the molecular formula C42H48N6O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID155384971
Molecular FormulaC42H48N6O6
Molecular Weight732.88 g/mol
Exact Mass732.36
IUPAC Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C42H48N6O6/c1-25-19-35(43-21-29(25)23-47-17-7-5-15-37(47)41(51)52)39(49)45-33-13-9-11-31(27(33)3)32-12-10-14-34(28(32)4)46-40(50)36-20-26(2)30(22-44-36)24-48-18-8-6-16-38(48)42(53)54/h9-14,19-22,37-38H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t37-,38-/m0/s1
InChIKeyBTBICIDRQLJPRS-UWXQCODUSA-N
XLogP6.76
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 155384971) is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-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-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)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-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BTBICIDRQLJPRS-UWXQCODUSA-N. The full InChI is InChI=1S/C42H48N6O6/c1-25-19-35(43-21-29(25)23-47-17-7-5-15-37(47)41(51)52)39(49)45-33-13-9-11-31(27(33)3)32-12-10-14-34(28(32)4)46-40(50)36-20-26(2)30(22-44-36)24-48-18-8-6-16-38(48)42(53)54/h9-14,19-22,37-38H,5-8,15-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)/t37-,38-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 732.88 g/mol, XLogP of 6.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155384971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).