1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid

C34H35Cl2N7O5S — CID 171489867

About 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 171489867) has the molecular formula C34H35Cl2N7O5S and a molecular weight of 724.67 g/mol. Its IUPAC name is 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 171489867
• Molecular Formula: C34H35Cl2N7O5S
• Molecular Weight: 724.67 g/mol
• Exact Mass: 723.18
• IUPAC Name: 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ncc(CN5CCC(C(=O)O)CC5)s4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H35Cl2N7O5S/c1-48-32-20(15-37-16-21-6-8-27(44)40-21)5-7-25(42-32)23-9-12-38-30(29(23)36)24-3-2-4-26(28(24)35)41-31(45)33-39-17-22(49-33)18-43-13-10-19(11-14-43)34(46)47/h2-5,7,9,12,17,19,21,37H,6,8,10-11,13-16,18H2,1H3,(H,40,44)(H,41,45)(H,46,47)/t21-/m0/s1
• InChIKey: XNZNYOMDUQRYEC-NRFANRHFSA-N
• XLogP: 5.50
• TPSA: 158.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 171489867) is 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ncc(CN5CCC(C(=O)O)CC5)s4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is XNZNYOMDUQRYEC-NRFANRHFSA-N. The full InChI is InChI=1S/C34H35Cl2N7O5S/c1-48-32-20(15-37-16-21-6-8-27(44)40-21)5-7-25(42-32)23-9-12-38-30(29(23)36)24-3-2-4-26(28(24)35)41-31(45)33-39-17-22(49-33)18-43-13-10-19(11-14-43)34(46)47/h2-5,7,9,12,17,19,21,37H,6,8,10-11,13-16,18H2,1H3,(H,40,44)(H,41,45)(H,46,47)/t21-/m0/s1.

What are the key properties of 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?

1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 724.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171489867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).