(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C30H49N7O8 — CID 175855573

About (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 175855573) has the molecular formula C30H49N7O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 175855573
• Molecular Formula: C30H49N7O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.36
• IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C30H49N7O8/c1-18(38)25(28(42)35-23(30(44)45)8-3-5-15-32)36-27(41)24-9-6-16-37(24)29(43)22(7-2-4-14-31)34-26(40)21(33)17-19-10-12-20(39)13-11-19/h10-13,18,21-25,38-39H,2-9,14-17,31-33H2,1H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t18-,21+,22+,23+,24+,25+/m1/s1
• InChIKey: JLCGDXHMDYTSBT-LZFDFFMTSA-N
• XLogP: -1.57
• TPSA: 263.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 175855573) is (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is JLCGDXHMDYTSBT-LZFDFFMTSA-N. The full InChI is InChI=1S/C30H49N7O8/c1-18(38)25(28(42)35-23(30(44)45)8-3-5-15-32)36-27(41)24-9-6-16-37(24)29(43)22(7-2-4-14-31)34-26(40)21(33)17-19-10-12-20(39)13-11-19/h10-13,18,21-25,38-39H,2-9,14-17,31-33H2,1H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t18-,21+,22+,23+,24+,25+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 635.76 g/mol, XLogP of -1.57, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175855573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).