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

C46H52N6O6 — CID 155384987

IUPAC(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)c1C
InChIInChI=1S/C46H52N6O6/c1-27-33(9-7-11-37(27)49-43(53)39-21-35(29-15-16-29)31(23-47-39)25-51-19-5-3-13-41(51)45(55)56)34-10-8-12-38(28(34)2)50-44(54)40-22-36(30-17-18-30)32(24-48-40)26-52-20-6-4-14-42(52)46(57)58/h7-12,21-24,29-30,41-42H,3-6,13-20,25-26H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58)/t41-,42-/m0/s1
InChIKeyQWBZPNLSRDRSFE-COCZKOEFSA-N
MW784.96 g/mol
LogP7.90
Rot. Bonds13

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

(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 155384987) has the molecular formula C46H52N6O6 and a molecular weight of 784.96 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID155384987
Molecular FormulaC46H52N6O6
Molecular Weight784.96 g/mol
Exact Mass784.39
IUPAC Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)c1C
InChIInChI=1S/C46H52N6O6/c1-27-33(9-7-11-37(27)49-43(53)39-21-35(29-15-16-29)31(23-47-39)25-51-19-5-3-13-41(51)45(55)56)34-10-8-12-38(28(34)2)50-44(54)40-22-36(30-17-18-30)32(24-48-40)26-52-20-6-4-14-42(52)46(57)58/h7-12,21-24,29-30,41-42H,3-6,13-20,25-26H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58)/t41-,42-/m0/s1
InChIKeyQWBZPNLSRDRSFE-COCZKOEFSA-N
XLogP7.90
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-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-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 155384987) is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-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-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)c1C.
What is the InChIKey of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QWBZPNLSRDRSFE-COCZKOEFSA-N. The full InChI is InChI=1S/C46H52N6O6/c1-27-33(9-7-11-37(27)49-43(53)39-21-35(29-15-16-29)31(23-47-39)25-51-19-5-3-13-41(51)45(55)56)34-10-8-12-38(28(34)2)50-44(54)40-22-36(30-17-18-30)32(24-48-40)26-52-20-6-4-14-42(52)46(57)58/h7-12,21-24,29-30,41-42H,3-6,13-20,25-26H2,1-2H3,(H,49,53)(H,50,54)(H,55,56)(H,57,58)/t41-,42-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 784.96 g/mol, XLogP of 7.90, 13 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-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).