(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H38ClN5O4 — CID 146254197

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146254197) has the molecular formula C31H38ClN5O4 and a molecular weight of 580.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 146254197
• Molecular Formula: C31H38ClN5O4
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.26
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-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)N2CC3CC(C3)C2)ccc1Cl
• InChI: InChI=1S/C31H38ClN5O4/c1-19-12-24(6-7-25(19)32)34-30(40)26(10-11-33)35-31(41)27-15-22-4-2-3-5-23(22)18-37(27)29(39)9-8-28(38)36-16-20-13-21(14-20)17-36/h2-7,12,20-21,26-27H,8-11,13-18,33H2,1H3,(H,34,40)(H,35,41)/t20?,21?,26-,27-/m0/s1
• InChIKey: BTOXEOOALHANLA-LXTXXINUSA-N
• XLogP: 3.02
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	3.02
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-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146254197) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-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)N2CC3CC(C3)C2)ccc1Cl.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BTOXEOOALHANLA-LXTXXINUSA-N. The full InChI is InChI=1S/C31H38ClN5O4/c1-19-12-24(6-7-25(19)32)34-30(40)26(10-11-33)35-31(41)27-15-22-4-2-3-5-23(22)18-37(27)29(39)9-8-28(38)36-16-20-13-21(14-20)17-36/h2-7,12,20-21,26-27H,8-11,13-18,33H2,1H3,(H,34,40)(H,35,41)/t20?,21?,26-,27-/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-azabicyclo[3.1.1]heptan-3-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-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 580.13 g/mol, XLogP of 3.02, 9 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-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146254197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).