N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate

C71H80Cl2F2N8O10 — CID 158855748

About N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate

N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate (PubChem CID 158855748) has the molecular formula C71H80Cl2F2N8O10 and a molecular weight of 1314.37 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 158855748
• Molecular Formula: C71H80Cl2F2N8O10
• Molecular Weight: 1314.37 g/mol
• Exact Mass: 1312.53
• IUPAC Name: N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1cc(NC(=O)[C@H](CCCCN)NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl.Cc1cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C38H44ClFN4O6.C33H36ClFN4O4/c1-24-21-29(16-17-30(24)39)42-35(47)31(11-7-8-20-41-37(49)50-38(2,3)4)43-36(48)32-22-26-9-5-6-10-27(26)23-44(32)34(46)19-18-33(45)25-12-14-28(40)15-13-25;1-21-18-26(13-14-27(21)34)37-32(42)28(8-4-5-17-36)38-33(43)29-19-23-6-2-3-7-24(23)20-39(29)31(41)16-15-30(40)22-9-11-25(35)12-10-22/h5-6,9-10,12-17,21,31-32H,7-8,11,18-20,22-23H2,1-4H3,(H,41,49)(H,42,47)(H,43,48);2-3,6-7,9-14,18,28-29H,4-5,8,15-17,19-20,36H2,1H3,(H,37,42)(H,38,43)/t31-,32?;28-,29?/m00/s1
• InChIKey: JAAJDXNBGSHKIV-WNXSOIFDSA-N
• XLogP: 11.48
• TPSA: 255.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.37
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate (CID 158855748) is N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate is Cc1cc(NC(=O)[C@H](CCCCN)NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl.Cc1cc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate?

The InChIKey is JAAJDXNBGSHKIV-WNXSOIFDSA-N. The full InChI is InChI=1S/C38H44ClFN4O6.C33H36ClFN4O4/c1-24-21-29(16-17-30(24)39)42-35(47)31(11-7-8-20-41-37(49)50-38(2,3)4)43-36(48)32-22-26-9-5-6-10-27(26)23-44(32)34(46)19-18-33(45)25-12-14-28(40)15-13-25;1-21-18-26(13-14-27(21)34)37-32(42)28(8-4-5-17-36)38-33(43)29-19-23-6-2-3-7-24(23)20-39(29)31(41)16-15-30(40)22-9-11-25(35)12-10-22/h5-6,9-10,12-17,21,31-32H,7-8,11,18-20,22-23H2,1-4H3,(H,41,49)(H,42,47)(H,43,48);2-3,6-7,9-14,18,28-29H,4-5,8,15-17,19-20,36H2,1H3,(H,37,42)(H,38,43)/t31-,32?;28-,29?/m00/s1.

What are the key properties of N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate?

N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1314.37 g/mol, XLogP of 11.48, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-(4-chloro-3-methylanilino)-1-oxohexan-2-yl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[(5S)-6-(4-chloro-3-methylanilino)-5-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 158855748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).