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

C31H40ClN5O5 — CID 134311961

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311961) has the molecular formula C31H40ClN5O5 and a molecular weight of 598.14 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311961
• Molecular Formula: C31H40ClN5O5
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.27
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-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)N2CCOCC2(C)C)ccc1Cl
• InChI: InChI=1S/C31H40ClN5O5/c1-20-16-23(8-9-24(20)32)34-29(40)25(12-13-33)35-30(41)26-17-21-6-4-5-7-22(21)18-36(26)27(38)10-11-28(39)37-14-15-42-19-31(37,2)3/h4-9,16,25-26H,10-15,17-19,33H2,1-3H3,(H,34,40)(H,35,41)/t25-,26-/m0/s1
• InChIKey: NRXQNAUKPLAGCF-UIOOFZCWSA-N
• XLogP: 2.79
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
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-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311961) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-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)N2CCOCC2(C)C)ccc1Cl.

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

The InChIKey is NRXQNAUKPLAGCF-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H40ClN5O5/c1-20-16-23(8-9-24(20)32)34-29(40)25(12-13-33)35-30(41)26-17-21-6-4-5-7-22(21)18-36(26)27(38)10-11-28(39)37-14-15-42-19-31(37,2)3/h4-9,16,25-26H,10-15,17-19,33H2,1-3H3,(H,34,40)(H,35,41)/t25-,26-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 598.14 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 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-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).