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

C42H48N6O8 — CID 139375115

IUPAC1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(C(=O)O)CC5)cn4)c3C)c2C)ncc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C42H48N6O8/c1-25-31(7-5-9-33(25)45-39(49)35-19-37(55-3)29(21-43-35)23-47-15-11-27(12-16-47)41(51)52)32-8-6-10-34(26(32)2)46-40(50)36-20-38(56-4)30(22-44-36)24-48-17-13-28(14-18-48)42(53)54/h5-10,19-22,27-28H,11-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)
InChIKeyRWTFZYCVCXIDMW-UHFFFAOYSA-N
MW764.88 g/mol
LogP5.88
Rot. Bonds13

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

1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 139375115) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID139375115
Molecular FormulaC42H48N6O8
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Name1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(C(=O)O)CC5)cn4)c3C)c2C)ncc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C42H48N6O8/c1-25-31(7-5-9-33(25)45-39(49)35-19-37(55-3)29(21-43-35)23-47-15-11-27(12-16-47)41(51)52)32-8-6-10-34(26(32)2)46-40(50)36-20-38(56-4)30(22-44-36)24-48-17-13-28(14-18-48)42(53)54/h5-10,19-22,27-28H,11-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54)
InChIKeyRWTFZYCVCXIDMW-UHFFFAOYSA-N
XLogP5.88
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 ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 139375115) is 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(C(=O)O)CC5)cn4)c3C)c2C)ncc1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is RWTFZYCVCXIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-25-31(7-5-9-33(25)45-39(49)35-19-37(55-3)29(21-43-35)23-47-15-11-27(12-16-47)41(51)52)32-8-6-10-34(26(32)2)46-40(50)36-20-38(56-4)30(22-44-36)24-48-17-13-28(14-18-48)42(53)54/h5-10,19-22,27-28H,11-18,23-24H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)(H,53,54).
What are the key properties of 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 764.88 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-[3-[[5-[(4-carboxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139375115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).