(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C32H43ClN8O5 — CID 155542040

About (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155542040) has the molecular formula C32H43ClN8O5 and a molecular weight of 655.20 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 155542040
• Molecular Formula: C32H43ClN8O5
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.30
• IUPAC Name: (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
• InChI: InChI=1S/C32H43ClN8O5/c1-18(2)27(38-19(3)42)30(45)39-24(9-6-14-37-32(35)36)29(44)40-25(15-20-10-12-23(33)13-11-20)31(46)41-17-22-8-5-4-7-21(22)16-26(41)28(34)43/h4-5,7-8,10-13,18,24-27H,6,9,14-17H2,1-3H3,(H2,34,43)(H,38,42)(H,39,45)(H,40,44)(H4,35,36,37)/t24-,25+,26-,27-/m0/s1
• InChIKey: RFBVPLQWBKNMQV-XUJYPJAKSA-N
• XLogP: 0.51
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	0.51
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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155542040) is (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C.

What is the InChIKey of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is RFBVPLQWBKNMQV-XUJYPJAKSA-N. The full InChI is InChI=1S/C32H43ClN8O5/c1-18(2)27(38-19(3)42)30(45)39-24(9-6-14-37-32(35)36)29(44)40-25(15-20-10-12-23(33)13-11-20)31(46)41-17-22-8-5-4-7-21(22)16-26(41)28(34)43/h4-5,7-8,10-13,18,24-27H,6,9,14-17H2,1-3H3,(H2,34,43)(H,38,42)(H,39,45)(H,40,44)(H4,35,36,37)/t24-,25+,26-,27-/m0/s1.

What are the key properties of (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 655.20 g/mol, XLogP of 0.51, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155542040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).