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

C36H42IN9O7 — CID 90643826

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

2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 90643826) has the molecular formula C36H42IN9O7 and a molecular weight of 839.69 g/mol. Its IUPAC name is 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 90643826
• Molecular Formula: C36H42IN9O7
• Molecular Weight: 839.69 g/mol
• Exact Mass: 839.23
• IUPAC Name: 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
• InChI: InChI=1S/C36H42IN9O7/c1-21(47)45-20-25-6-3-2-5-24(25)19-31(45)35(51)44-30(18-22-8-12-26(37)13-9-22)34(50)42-28(7-4-16-41-36(39)40)33(49)43-29(32(38)48)17-23-10-14-27(15-11-23)46(52)53/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,38,48)(H,42,50)(H,43,49)(H,44,51)(H4,39,40,41)/t28-,29+,30+,31?/m0/s1
• InChIKey: KVQGJJITMKEOIT-LVCGBWMPSA-N
• XLogP: 0.95
• TPSA: 258.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.69
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 90643826) is 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

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

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

The InChIKey is KVQGJJITMKEOIT-LVCGBWMPSA-N. The full InChI is InChI=1S/C36H42IN9O7/c1-21(47)45-20-25-6-3-2-5-24(25)19-31(45)35(51)44-30(18-22-8-12-26(37)13-9-22)34(50)42-28(7-4-16-41-36(39)40)33(49)43-29(32(38)48)17-23-10-14-27(15-11-23)46(52)53/h2-3,5-6,8-15,28-31H,4,7,16-20H2,1H3,(H2,38,48)(H,42,50)(H,43,49)(H,44,51)(H4,39,40,41)/t28-,29+,30+,31?/m0/s1.

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

2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 839.69 g/mol, XLogP of 0.95, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 90643826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).