(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C47H39Cl2N7O7 — CID 53304025

About (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53304025) has the molecular formula C47H39Cl2N7O7 and a molecular weight of 884.78 g/mol. Its IUPAC name is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 53304025
• Molecular Formula: C47H39Cl2N7O7
• Molecular Weight: 884.78 g/mol
• Exact Mass: 883.23
• IUPAC Name: (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)c6nc(Cl)cc7c(OC)cccc67)cc5)o4)cc3)nc(Cl)cc12
• InChI: InChI=1S/C47H39Cl2N7O7/c1-61-36-11-3-7-30-32(36)23-39(48)53-41(30)46(59)55-21-5-9-34(55)43(57)51-28-17-13-26(14-18-28)38-25-50-45(63-38)27-15-19-29(20-16-27)52-44(58)35-10-6-22-56(35)47(60)42-31-8-4-12-37(62-2)33(31)24-40(49)54-42/h3-4,7-8,11-20,23-25,34-35H,5-6,9-10,21-22H2,1-2H3,(H,51,57)(H,52,58)/t34-,35-/m0/s1
• InChIKey: ZPUQMFFHDPETKL-PXLJZGITSA-N
• XLogP: 8.92
• TPSA: 169.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.78
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53304025) is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(-c4cnc(-c5ccc(NC(=O)[C@@H]6CCCN6C(=O)c6nc(Cl)cc7c(OC)cccc67)cc5)o4)cc3)nc(Cl)cc12.

What is the InChIKey of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPUQMFFHDPETKL-PXLJZGITSA-N. The full InChI is InChI=1S/C47H39Cl2N7O7/c1-61-36-11-3-7-30-32(36)23-39(48)53-41(30)46(59)55-21-5-9-34(55)43(57)51-28-17-13-26(14-18-28)38-25-50-45(63-38)27-15-19-29(20-16-27)52-44(58)35-10-6-22-56(35)47(60)42-31-8-4-12-37(62-2)33(31)24-40(49)54-42/h3-4,7-8,11-20,23-25,34-35H,5-6,9-10,21-22H2,1-2H3,(H,51,57)(H,52,58)/t34-,35-/m0/s1.

What are the key properties of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 884.78 g/mol, XLogP of 8.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53304025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).