(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H38ClN5O5 — CID 134312074

About (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134312074) has the molecular formula C35H38ClN5O5 and a molecular weight of 644.17 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134312074
• Molecular Formula: C35H38ClN5O5
• Molecular Weight: 644.17 g/mol
• Exact Mass: 643.26
• IUPAC Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN2CCNC(=O)C2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C35H38ClN5O5/c1-23-19-27(11-12-28(23)36)38-34(45)29(15-17-40-18-16-37-32(43)22-40)39-35(46)30-20-25-9-5-6-10-26(25)21-41(30)33(44)14-13-31(42)24-7-3-2-4-8-24/h2-12,19,29-30H,13-18,20-22H2,1H3,(H,37,43)(H,38,45)(H,39,46)/t29-,30-/m0/s1
• InChIKey: DMOWNHKVCLTWGI-KYJUHHDHSA-N
• XLogP: 3.51
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.17
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134312074) is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN2CCNC(=O)C2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.

What is the InChIKey of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is DMOWNHKVCLTWGI-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H38ClN5O5/c1-23-19-27(11-12-28(23)36)38-34(45)29(15-17-40-18-16-37-32(43)22-40)39-35(46)30-20-25-9-5-6-10-26(25)21-41(30)33(44)14-13-31(42)24-7-3-2-4-8-24/h2-12,19,29-30H,13-18,20-22H2,1H3,(H,37,43)(H,38,45)(H,39,46)/t29-,30-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 644.17 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-1-oxo-4-(3-oxopiperazin-1-yl)butan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134312074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).