(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H37ClN6O4 — CID 134312066

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134312066) has the molecular formula C29H37ClN6O4 and a molecular weight of 569.11 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134312066
• Molecular Formula: C29H37ClN6O4
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.26
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCNCC2)ccc1Cl
• InChI: InChI=1S/C29H37ClN6O4/c1-19-16-22(6-7-23(19)30)33-28(39)24(10-11-31)34-29(40)25-17-20-4-2-3-5-21(20)18-36(25)27(38)9-8-26(37)35-14-12-32-13-15-35/h2-7,16,24-25,32H,8-15,17-18,31H2,1H3,(H,33,39)(H,34,40)/t24-,25-/m0/s1
• InChIKey: DQBZOMDDAGUZHS-DQEYMECFSA-N
• XLogP: 1.59
• TPSA: 136.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134312066) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCNCC2)ccc1Cl.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is DQBZOMDDAGUZHS-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37ClN6O4/c1-19-16-22(6-7-23(19)30)33-28(39)24(10-11-31)34-29(40)25-17-20-4-2-3-5-21(20)18-36(25)27(38)9-8-26(37)35-14-12-32-13-15-35/h2-7,16,24-25,32H,8-15,17-18,31H2,1H3,(H,33,39)(H,34,40)/t24-,25-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 569.11 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134312066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).