(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid

C34H49N9O5 — CID 175726182

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid (PubChem CID 175726182) has the molecular formula C34H49N9O5 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
• PubChem CID: 175726182
• Molecular Formula: C34H49N9O5
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.39
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
• SMILES: CN(C(=O)[C@H](N)Cc1ccccc1)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C34H49N9O5/c1-42(31(45)25(36)19-22-11-4-3-5-12-22)28(16-10-18-39-34(37)38)30(44)41-27(20-23-21-40-26-14-7-6-13-24(23)26)32(46)43(2)29(33(47)48)15-8-9-17-35/h3-7,11-14,21,25,27-29,40H,8-10,15-20,35-36H2,1-2H3,(H,41,44)(H,47,48)(H4,37,38,39)/t25-,27+,28+,29+/m1/s1
• InChIKey: YGIMPDHPGBRIQM-ZIZDPRJYSA-N
• XLogP: 0.69
• TPSA: 239.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	0.69
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 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid (CID 175726182) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid is CN(C(=O)[C@H](N)Cc1ccccc1)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?

The InChIKey is YGIMPDHPGBRIQM-ZIZDPRJYSA-N. The full InChI is InChI=1S/C34H49N9O5/c1-42(31(45)25(36)19-22-11-4-3-5-12-22)28(16-10-18-39-34(37)38)30(44)41-27(20-23-21-40-26-14-7-6-13-24(23)26)32(46)43(2)29(33(47)48)15-8-9-17-35/h3-7,11-14,21,25,27-29,40H,8-10,15-20,35-36H2,1-2H3,(H,41,44)(H,47,48)(H4,37,38,39)/t25-,27+,28+,29+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid has a molecular weight of 663.82 g/mol, XLogP of 0.69, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid is sourced from PubChem (CID 175726182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).