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

C30H40ClN5O5 — CID 142299701

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 142299701) has the molecular formula C30H40ClN5O5 and a molecular weight of 586.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142299701
• Molecular Formula: C30H40ClN5O5
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.27
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)NCCOC(C)C)ccc1Cl
• InChI: InChI=1S/C30H40ClN5O5/c1-19(2)41-15-14-33-27(37)10-11-28(38)36-18-22-7-5-4-6-21(22)17-26(36)30(40)35-25(12-13-32)29(39)34-23-8-9-24(31)20(3)16-23/h4-9,16,19,25-26H,10-15,17-18,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t25-,26-/m0/s1
• InChIKey: VIHYWQPPBKBCQM-UIOOFZCWSA-N
• XLogP: 2.70
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 142299701) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)NCCOC(C)C)ccc1Cl.

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

The InChIKey is VIHYWQPPBKBCQM-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40ClN5O5/c1-19(2)41-15-14-33-27(37)10-11-28(38)36-18-22-7-5-4-6-21(22)17-26(36)30(40)35-25(12-13-32)29(39)34-23-8-9-24(31)20(3)16-23/h4-9,16,19,25-26H,10-15,17-18,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/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-(2-propan-2-yloxyethylamino)butanoyl]-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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 586.13 g/mol, XLogP of 2.70, 13 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-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142299701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).