(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C41H43ClN6O5 — CID 175197556

About (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175197556) has the molecular formula C41H43ClN6O5 and a molecular weight of 735.29 g/mol. Its IUPAC name is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175197556
• Molecular Formula: C41H43ClN6O5
• Molecular Weight: 735.29 g/mol
• Exact Mass: 734.30
• IUPAC Name: (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• SMILES: CC(O)CNCc1cnc(C(=O)NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)cc1C1CC1
• InChI: InChI=1S/C41H43ClN6O5/c1-24(49)20-44-21-29-22-45-35(18-32(29)27-12-13-27)38(50)47-41(14-7-9-30(25(41)2)31-8-3-4-10-33(31)42)40-46-34-17-26(16-28(19-43)37(34)53-40)23-48-15-6-5-11-36(48)39(51)52/h3-4,7-10,14,16-18,22,24-25,27,36,44,49H,5-6,11-13,15,20-21,23H2,1-2H3,(H,47,50)(H,51,52)/t24?,25?,36-,41?/m0/s1
• InChIKey: RJILBASXBHWUKN-KXWVFGIWSA-N
• XLogP: 6.45
• TPSA: 164.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.29
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 175197556) is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is CC(O)CNCc1cnc(C(=O)NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)cc1C1CC1.

What is the InChIKey of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is RJILBASXBHWUKN-KXWVFGIWSA-N. The full InChI is InChI=1S/C41H43ClN6O5/c1-24(49)20-44-21-29-22-45-35(18-32(29)27-12-13-27)38(50)47-41(14-7-9-30(25(41)2)31-8-3-4-10-33(31)42)40-46-34-17-26(16-28(19-43)37(34)53-40)23-48-15-6-5-11-36(48)39(51)52/h3-4,7-10,14,16-18,22,24-25,27,36,44,49H,5-6,11-13,15,20-21,23H2,1-2H3,(H,47,50)(H,51,52)/t24?,25?,36-,41?/m0/s1.

What are the key properties of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 735.29 g/mol, XLogP of 6.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175197556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).