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

C33H42N10O5 — CID 10349384

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

(3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10349384) has the molecular formula C33H42N10O5 and a molecular weight of 658.76 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 10349384
• Molecular Formula: C33H42N10O5
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.33
• IUPAC Name: (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
• InChI: InChI=1S/C33H42N10O5/c1-20(44)40-27(16-24-17-37-19-39-24)31(47)42-26(14-21-8-3-2-4-9-21)30(46)41-25(12-7-13-38-33(35)36)32(48)43-18-23-11-6-5-10-22(23)15-28(43)29(34)45/h2-6,8-11,17,19,25-28H,7,12-16,18H2,1H3,(H2,34,45)(H,37,39)(H,40,44)(H,41,46)(H,42,47)(H4,35,36,38)/t25-,26+,27-,28-/m0/s1
• InChIKey: MNPGXWWVUBHRNN-PUHABZHSSA-N
• XLogP: -0.84
• TPSA: 243.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10349384) is (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.

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

The InChIKey is MNPGXWWVUBHRNN-PUHABZHSSA-N. The full InChI is InChI=1S/C33H42N10O5/c1-20(44)40-27(16-24-17-37-19-39-24)31(47)42-26(14-21-8-3-2-4-9-21)30(46)41-25(12-7-13-38-33(35)36)32(48)43-18-23-11-6-5-10-22(23)15-28(43)29(34)45/h2-6,8-11,17,19,25-28H,7,12-16,18H2,1H3,(H2,34,45)(H,37,39)(H,40,44)(H,41,46)(H,42,47)(H4,35,36,38)/t25-,26+,27-,28-/m0/s1.

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

(3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 658.76 g/mol, XLogP of -0.84, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10349384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).