(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H40ClN5O4 — CID 134311647

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311647) has the molecular formula C35H40ClN5O4 and a molecular weight of 630.19 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311647
• Molecular Formula: C35H40ClN5O4
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.28
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC(C)(c3ccccc3)C2)ccc1Cl
• InChI: InChI=1S/C35H40ClN5O4/c1-23-18-27(12-13-28(23)36)38-33(44)29(16-17-37)39-34(45)30-19-24-8-6-7-9-25(24)20-41(30)32(43)15-14-31(42)40-21-35(2,22-40)26-10-4-3-5-11-26/h3-13,18,29-30H,14-17,19-22,37H2,1-2H3,(H,38,44)(H,39,45)/t29-,30-/m0/s1
• InChIKey: COMOMTZBWRYMQL-KYJUHHDHSA-N
• XLogP: 3.95
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311647) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC(C)(c3ccccc3)C2)ccc1Cl.

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

The InChIKey is COMOMTZBWRYMQL-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H40ClN5O4/c1-23-18-27(12-13-28(23)36)38-33(44)29(16-17-37)39-34(45)30-19-24-8-6-7-9-25(24)20-41(30)32(43)15-14-31(42)40-21-35(2,22-40)26-10-4-3-5-11-26/h3-13,18,29-30H,14-17,19-22,37H2,1-2H3,(H,38,44)(H,39,45)/t29-,30-/m0/s1.

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

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 630.19 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).