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

C30H38ClN5O4 — CID 134308164

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-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-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134308164) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-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-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134308164
• Molecular Formula: C30H38ClN5O4
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.26
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCCC2)ccc1Cl
• InChI: InChI=1S/C30H38ClN5O4/c1-20-17-23(9-10-24(20)31)33-29(39)25(13-14-32)34-30(40)26-18-21-7-3-4-8-22(21)19-36(26)28(38)12-11-27(37)35-15-5-2-6-16-35/h3-4,7-10,17,25-26H,2,5-6,11-16,18-19,32H2,1H3,(H,33,39)(H,34,40)/t25-,26-/m0/s1
• InChIKey: XCVHQBLVVGHLNM-UIOOFZCWSA-N
• XLogP: 3.17
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	3.17
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-oxo-4-piperidin-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-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134308164) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-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-piperidin-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-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCCCC2)ccc1Cl.

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

The InChIKey is XCVHQBLVVGHLNM-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H38ClN5O4/c1-20-17-23(9-10-24(20)31)33-29(39)25(13-14-32)34-30(40)26-18-21-7-3-4-8-22(21)19-36(26)28(38)12-11-27(37)35-15-5-2-6-16-35/h3-4,7-10,17,25-26H,2,5-6,11-16,18-19,32H2,1H3,(H,33,39)(H,34,40)/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-oxo-4-piperidin-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-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 568.12 g/mol, XLogP of 3.17, 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-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134308164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).