(2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide

C43H57N9O10 — CID 100988919

About (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 100988919) has the molecular formula C43H57N9O10 and a molecular weight of 859.98 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 100988919
• Molecular Formula: C43H57N9O10
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.42
• IUPAC Name: (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C43H57N9O10/c1-25(48-40(59)31(45)21-27-10-14-29(53)15-11-27)39(58)51-33(22-26-7-3-2-4-8-26)41(60)47-24-36(56)49-34(23-28-12-16-30(54)17-13-28)43(62)52-20-18-35(55)37(52)42(61)50-32(38(46)57)9-5-6-19-44/h2-4,7-8,10-17,25,31-35,37,53-55H,5-6,9,18-24,44-45H2,1H3,(H2,46,57)(H,47,60)(H,48,59)(H,49,56)(H,50,61)(H,51,58)/t25-,31+,32+,33+,34+,35+,37+/m1/s1
• InChIKey: GOHGDYMJWTZKTJ-WYYGSODASA-N
• XLogP: -1.90
• TPSA: 321.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide (CID 100988919) is (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide?

The InChIKey is GOHGDYMJWTZKTJ-WYYGSODASA-N. The full InChI is InChI=1S/C43H57N9O10/c1-25(48-40(59)31(45)21-27-10-14-29(53)15-11-27)39(58)51-33(22-26-7-3-2-4-8-26)41(60)47-24-36(56)49-34(23-28-12-16-30(54)17-13-28)43(62)52-20-18-35(55)37(52)42(61)50-32(38(46)57)9-5-6-19-44/h2-4,7-8,10-17,25,31-35,37,53-55H,5-6,9,18-24,44-45H2,1H3,(H2,46,57)(H,47,60)(H,48,59)(H,49,56)(H,50,61)(H,51,58)/t25-,31+,32+,33+,34+,35+,37+/m1/s1.

What are the key properties of (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide?

(2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 859.98 g/mol, XLogP of -1.90, 22 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 100988919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).