(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C30H37ClN6O5 — CID 86763834

About (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 86763834) has the molecular formula C30H37ClN6O5 and a molecular weight of 597.12 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 86763834
• Molecular Formula: C30H37ClN6O5
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.25
• IUPAC Name: (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc1OC
• InChI: InChI=1S/C30H37ClN6O5/c1-19(2)12-23(35-28(38)14-20-7-10-26(41-3)27(13-20)42-4)30(40)36-11-5-6-25(36)29(39)33-16-21-15-22(31)8-9-24(21)37-18-32-17-34-37/h7-10,13,15,17-19,23,25H,5-6,11-12,14,16H2,1-4H3,(H,33,39)(H,35,38)/t23-,25-/m0/s1
• InChIKey: DQKPSROAPMASJX-ZCYQVOJMSA-N
• XLogP: 3.32
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 86763834) is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc1OC.

What is the InChIKey of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DQKPSROAPMASJX-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H37ClN6O5/c1-19(2)12-23(35-28(38)14-20-7-10-26(41-3)27(13-20)42-4)30(40)36-11-5-6-25(36)29(39)33-16-21-15-22(31)8-9-24(21)37-18-32-17-34-37/h7-10,13,15,17-19,23,25H,5-6,11-12,14,16H2,1-4H3,(H,33,39)(H,35,38)/t23-,25-/m0/s1.

What are the key properties of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86763834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).