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

C51H72N10O18 — CID 175729867

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

(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 175729867) has the molecular formula C51H72N10O18 and a molecular weight of 1113.19 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 175729867
• Molecular Formula: C51H72N10O18
• Molecular Weight: 1113.19 g/mol
• Exact Mass: 1112.50
• IUPAC Name: (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C51H72N10O18/c1-25(63)42(46(73)56-37(15-27-7-11-29(65)12-8-27)47(74)58-20-30(66)16-38(58)44(71)54-35(51(78)79)4-2-3-13-52)57-45(72)39-17-31(67)21-59(39)49(76)41-19-33(69)23-61(41)50(77)40-18-32(68)22-60(40)48(75)36(55-43(70)34(53)24-62)14-26-5-9-28(64)10-6-26/h5-12,25,30-42,62-69H,2-4,13-24,52-53H2,1H3,(H,54,71)(H,55,70)(H,56,73)(H,57,72)(H,78,79)/t25-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: FRUFEGFTFZROIU-QFLRYJDOSA-N
• XLogP: -6.42
• TPSA: 448.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.19
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid (CID 175729867) is (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.

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

The InChIKey is FRUFEGFTFZROIU-QFLRYJDOSA-N. The full InChI is InChI=1S/C51H72N10O18/c1-25(63)42(46(73)56-37(15-27-7-11-29(65)12-8-27)47(74)58-20-30(66)16-38(58)44(71)54-35(51(78)79)4-2-3-13-52)57-45(72)39-17-31(67)21-59(39)49(76)41-19-33(69)23-61(41)50(77)40-18-32(68)22-60(40)48(75)36(55-43(70)34(53)24-62)14-26-5-9-28(64)10-6-26/h5-12,25,30-42,62-69H,2-4,13-24,52-53H2,1H3,(H,54,71)(H,55,70)(H,56,73)(H,57,72)(H,78,79)/t25-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1.

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

(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1113.19 g/mol, XLogP of -6.42, 23 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175729867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).