2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H42ClIN8O5 — CID 90643841

About 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643841) has the molecular formula C36H42ClIN8O5 and a molecular weight of 829.14 g/mol. Its IUPAC name is 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 90643841
• Molecular Formula: C36H42ClIN8O5
• Molecular Weight: 829.14 g/mol
• Exact Mass: 828.20
• IUPAC Name: 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
• InChI: InChI=1S/C36H42ClIN8O5/c1-21(47)46-20-25-6-3-2-5-24(25)19-31(46)35(51)45-30(18-22-8-12-26(37)13-9-22)34(50)43-28(7-4-16-42-36(40)41)33(49)44-29(32(39)48)17-23-10-14-27(38)15-11-23/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,39,48)(H,43,50)(H,44,49)(H,45,51)(H4,40,41,42)/t28-,29-,30+,31?/m0/s1
• InChIKey: HYDIJIIDKAQFOX-KJZFSMDESA-N
• XLogP: 1.70
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.14
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643841) is 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O.

What is the InChIKey of 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is HYDIJIIDKAQFOX-KJZFSMDESA-N. The full InChI is InChI=1S/C36H42ClIN8O5/c1-21(47)46-20-25-6-3-2-5-24(25)19-31(46)35(51)45-30(18-22-8-12-26(37)13-9-22)34(50)43-28(7-4-16-42-36(40)41)33(49)44-29(32(39)48)17-23-10-14-27(38)15-11-23/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,39,48)(H,43,50)(H,44,49)(H,45,51)(H4,40,41,42)/t28-,29-,30+,31?/m0/s1.

What are the key properties of 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 829.14 g/mol, XLogP of 1.70, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).