(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C45H52N6O7 — CID 166042067

IUPAC(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C45H52N6O7/c1-4-58-45(57)40(25-52)48-22-30-21-46-38(19-34(30)28-14-15-28)42(53)49-36-11-7-9-32(26(36)2)33-10-8-12-37(27(33)3)50-43(54)39-20-35(29-16-17-29)31(23-47-39)24-51-18-6-5-13-41(51)44(55)56/h7-12,19-21,23,28-29,40-41,48,52H,4-6,13-18,22,24-25H2,1-3H3,(H,49,53)(H,50,54)(H,55,56)/t40-,41+/m1/s1
InChIKeyVTTUOJHSEZTRGJ-ZFESHMOZSA-N
MW788.95 g/mol
LogP6.47
Rot. Bonds16

About (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 166042067) has the molecular formula C45H52N6O7 and a molecular weight of 788.95 g/mol. Its IUPAC name is (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID166042067
Molecular FormulaC45H52N6O7
Molecular Weight788.95 g/mol
Exact Mass788.39
IUPAC Name(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C45H52N6O7/c1-4-58-45(57)40(25-52)48-22-30-21-46-38(19-34(30)28-14-15-28)42(53)49-36-11-7-9-32(26(36)2)33-10-8-12-37(27(33)3)50-43(54)39-20-35(29-16-17-29)31(23-47-39)24-51-18-6-5-13-41(51)44(55)56/h7-12,19-21,23,28-29,40-41,48,52H,4-6,13-18,22,24-25H2,1-3H3,(H,49,53)(H,50,54)(H,55,56)/t40-,41+/m1/s1
InChIKeyVTTUOJHSEZTRGJ-ZFESHMOZSA-N
XLogP6.47
TPSA183.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 166042067) is (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is CCOC(=O)[C@@H](CO)NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2C)cc1C1CC1.
What is the InChIKey of (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is VTTUOJHSEZTRGJ-ZFESHMOZSA-N. The full InChI is InChI=1S/C45H52N6O7/c1-4-58-45(57)40(25-52)48-22-30-21-46-38(19-34(30)28-14-15-28)42(53)49-36-11-7-9-32(26(36)2)33-10-8-12-37(27(33)3)50-43(54)39-20-35(29-16-17-29)31(23-47-39)24-51-18-6-5-13-41(51)44(55)56/h7-12,19-21,23,28-29,40-41,48,52H,4-6,13-18,22,24-25H2,1-3H3,(H,49,53)(H,50,54)(H,55,56)/t40-,41+/m1/s1.
What are the key properties of (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 788.95 g/mol, XLogP of 6.47, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 166042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).