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

C39H41ClN6O6 — CID 135163504

IUPAC(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl
InChIInChI=1S/C39H41ClN6O6/c1-24-27(8-6-10-29(24)43-36(47)31-16-14-25(20-41-31)22-45-18-4-2-12-33(45)38(49)50)28-9-7-11-30(35(28)40)44-37(48)32-17-15-26(21-42-32)23-46-19-5-3-13-34(46)39(51)52/h6-11,14-17,20-21,33-34H,2-5,12-13,18-19,22-23H2,1H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1
InChIKeySUSSOPCIFXRIDF-HEVIKAOCSA-N
MW725.25 g/mol
LogP6.49
Rot. Bonds11

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

(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135163504) has the molecular formula C39H41ClN6O6 and a molecular weight of 725.25 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID135163504
Molecular FormulaC39H41ClN6O6
Molecular Weight725.25 g/mol
Exact Mass724.28
IUPAC Name(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl
InChIInChI=1S/C39H41ClN6O6/c1-24-27(8-6-10-29(24)43-36(47)31-16-14-25(20-41-31)22-45-18-4-2-12-33(45)38(49)50)28-9-7-11-30(35(28)40)44-37(48)32-17-15-26(21-42-32)23-46-19-5-3-13-34(46)39(51)52/h6-11,14-17,20-21,33-34H,2-5,12-13,18-19,22-23H2,1H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1
InChIKeySUSSOPCIFXRIDF-HEVIKAOCSA-N
XLogP6.49
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-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]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135163504) is (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-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]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl.
What is the InChIKey of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SUSSOPCIFXRIDF-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H41ClN6O6/c1-24-27(8-6-10-29(24)43-36(47)31-16-14-25(20-41-31)22-45-18-4-2-12-33(45)38(49)50)28-9-7-11-30(35(28)40)44-37(48)32-17-15-26(21-42-32)23-46-19-5-3-13-34(46)39(51)52/h6-11,14-17,20-21,33-34H,2-5,12-13,18-19,22-23H2,1H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 725.25 g/mol, XLogP of 6.49, 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]pyridine-2-carbonyl]amino]-2-chlorophenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135163504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).