(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C36H50N10O13 — CID 175980461

About (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175980461) has the molecular formula C36H50N10O13 and a molecular weight of 830.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 175980461
• Molecular Formula: C36H50N10O13
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.36
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C36H50N10O13/c1-20(47)31(35(55)40-18-29(50)41-25(15-21-7-3-2-4-8-21)33(53)42-24(36(56)57)9-5-6-14-37)44-30(51)19-39-32(52)26(17-28(38)49)43-34(54)27(45-46(58)59)16-22-10-12-23(48)13-11-22/h2-4,7-8,10-13,20,24-27,31,45,47-48H,5-6,9,14-19,37H2,1H3,(H2,38,49)(H,39,52)(H,40,55)(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,56,57)/t20-,24+,25+,26+,27+,31+/m1/s1
• InChIKey: STPJGGQHYJFHJN-PRJRVCQUSA-N
• XLogP: -4.03
• TPSA: 376.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175980461) is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N[N+](=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is STPJGGQHYJFHJN-PRJRVCQUSA-N. The full InChI is InChI=1S/C36H50N10O13/c1-20(47)31(35(55)40-18-29(50)41-25(15-21-7-3-2-4-8-21)33(53)42-24(36(56)57)9-5-6-14-37)44-30(51)19-39-32(52)26(17-28(38)49)43-34(54)27(45-46(58)59)16-22-10-12-23(48)13-11-22/h2-4,7-8,10-13,20,24-27,31,45,47-48H,5-6,9,14-19,37H2,1H3,(H2,38,49)(H,39,52)(H,40,55)(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,56,57)/t20-,24+,25+,26+,27+,31+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 830.85 g/mol, XLogP of -4.03, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-nitramidopropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).