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

C44H50N6O7 — CID 167074787

IUPAC(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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(CNC(C)(CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)c1C
InChIInChI=1S/C44H50N6O7/c1-25-31(8-6-10-35(25)48-40(52)37-18-33(27-13-14-27)29(20-45-37)22-47-44(3,24-51)43(56)57)32-9-7-11-36(26(32)2)49-41(53)38-19-34(28-15-16-28)30(21-46-38)23-50-17-5-4-12-39(50)42(54)55/h6-11,18-21,27-28,39,47,51H,4-5,12-17,22-24H2,1-3H3,(H,48,52)(H,49,53)(H,54,55)(H,56,57)/t39-,44?/m0/s1
InChIKeyIQKGCBCFUBHBBM-BNABKKBVSA-N
MW774.92 g/mol
LogP6.38
Rot. Bonds15

About (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167074787) has the molecular formula C44H50N6O7 and a molecular weight of 774.92 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID167074787
Molecular FormulaC44H50N6O7
Molecular Weight774.92 g/mol
Exact Mass774.37
IUPAC Name(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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(CNC(C)(CO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)c1C
InChIInChI=1S/C44H50N6O7/c1-25-31(8-6-10-35(25)48-40(52)37-18-33(27-13-14-27)29(20-45-37)22-47-44(3,24-51)43(56)57)32-9-7-11-36(26(32)2)49-41(53)38-19-34(28-15-16-28)30(21-46-38)23-50-17-5-4-12-39(50)42(54)55/h6-11,18-21,27-28,39,47,51H,4-5,12-17,22-24H2,1-3H3,(H,48,52)(H,49,53)(H,54,55)(H,56,57)/t39-,44?/m0/s1
InChIKeyIQKGCBCFUBHBBM-BNABKKBVSA-N
XLogP6.38
TPSA194.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 167074787) is (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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(CNC(C)(CO)C(=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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is IQKGCBCFUBHBBM-BNABKKBVSA-N. The full InChI is InChI=1S/C44H50N6O7/c1-25-31(8-6-10-35(25)48-40(52)37-18-33(27-13-14-27)29(20-45-37)22-47-44(3,24-51)43(56)57)32-9-7-11-36(26(32)2)49-41(53)38-19-34(28-15-16-28)30(21-46-38)23-50-17-5-4-12-39(50)42(54)55/h6-11,18-21,27-28,39,47,51H,4-5,12-17,22-24H2,1-3H3,(H,48,52)(H,49,53)(H,54,55)(H,56,57)/t39-,44?/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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 774.92 g/mol, XLogP of 6.38, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]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 167074787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).