(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide

C27H39ClN4O3 — CID 118541429

About (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide

(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 118541429) has the molecular formula C27H39ClN4O3 and a molecular weight of 503.09 g/mol. Its IUPAC name is (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
• PubChem CID: 118541429
• Molecular Formula: C27H39ClN4O3
• Molecular Weight: 503.09 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
• SMILES: CCC(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C
• InChI: InChI=1S/C27H39ClN4O3/c1-4-25(33)32-11-7-10-24(32)26(34)29-23-15-22(28)14-21(19(23)3)17-30-12-13-31(18(2)16-30)27(35)20-8-5-6-9-20/h14-15,18,20,24H,4-13,16-17H2,1-3H3,(H,29,34)/t18-,24-/m0/s1
• InChIKey: DHEFLJRXYCQVMS-UUOWRZLLSA-N
• XLogP: 4.21
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.09
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide (CID 118541429) is (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide is CCC(=O)N1CCC[C@H]1C(=O)Nc1cc(Cl)cc(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)c1C.

What is the InChIKey of (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide?

The InChIKey is DHEFLJRXYCQVMS-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H39ClN4O3/c1-4-25(33)32-11-7-10-24(32)26(34)29-23-15-22(28)14-21(19(23)3)17-30-12-13-31(18(2)16-30)27(35)20-8-5-6-9-20/h14-15,18,20,24H,4-13,16-17H2,1-3H3,(H,29,34)/t18-,24-/m0/s1.

What are the key properties of (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide?

(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 503.09 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118541429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).