(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

C34H41N9O6 — CID 58658443

About (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide (PubChem CID 58658443) has the molecular formula C34H41N9O6 and a molecular weight of 671.76 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
• PubChem CID: 58658443
• Molecular Formula: C34H41N9O6
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.32
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
• SMILES: N/C(=N\CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12)N[N+](=O)[O-]
• InChI: InChI=1S/C34H41N9O6/c35-27(19-23-12-14-25(44)15-13-23)31(45)41-30(20-22-7-2-1-3-8-22)33(47)40-29(11-6-17-38-34(36)42-43(48)49)32(46)37-18-16-24-21-39-28-10-5-4-9-26(24)28/h1-5,7-10,12-15,21,27,29-30,39,44H,6,11,16-20,35H2,(H,37,46)(H,40,47)(H,41,45)(H3,36,38,42)/t27-,29-,30+/m0/s1
• InChIKey: LJKWOVCIZMRXIW-LOAGWBBBSA-N
• XLogP: 1.19
• TPSA: 242.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	8
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide (CID 58658443) is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide is N/C(=N\CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12)N[N+](=O)[O-].

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The InChIKey is LJKWOVCIZMRXIW-LOAGWBBBSA-N. The full InChI is InChI=1S/C34H41N9O6/c35-27(19-23-12-14-25(44)15-13-23)31(45)41-30(20-22-7-2-1-3-8-22)33(47)40-29(11-6-17-38-34(36)42-43(48)49)32(46)37-18-16-24-21-39-28-10-5-4-9-26(24)28/h1-5,7-10,12-15,21,27,29-30,39,44H,6,11,16-20,35H2,(H,37,46)(H,40,47)(H,41,45)(H3,36,38,42)/t27-,29-,30+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide has a molecular weight of 671.76 g/mol, XLogP of 1.19, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]-N-[2-(1H-indol-3-yl)ethyl]pentanamide is sourced from PubChem (CID 58658443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).