(2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C48H56N8O9 — CID 10306476

About (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10306476) has the molecular formula C48H56N8O9 and a molecular weight of 889.02 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10306476
• Molecular Formula: C48H56N8O9
• Molecular Weight: 889.02 g/mol
• Exact Mass: 888.42
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C48H56N8O9/c1-28(57)42(47(63)55-41(48(64)65)24-29-8-3-2-4-9-29)56-46(62)39(22-30-13-15-32(26-49)16-14-30)53-45(61)40(25-33-27-51-36-11-6-5-10-35(33)36)54-44(60)38(23-31-17-19-34(58)20-18-31)52-43(59)37-12-7-21-50-37/h2-6,8-11,13-20,27-28,37-42,50-51,57-58H,7,12,21-26,49H2,1H3,(H,52,59)(H,53,61)(H,54,60)(H,55,63)(H,56,62)(H,64,65)/t28-,37+,38+,39+,40-,41+,42+/m1/s1
• InChIKey: YIHPADRAQVKYIG-DECIHSKSSA-N
• XLogP: 1.24
• TPSA: 277.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.02
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 10306476) is (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is YIHPADRAQVKYIG-DECIHSKSSA-N. The full InChI is InChI=1S/C48H56N8O9/c1-28(57)42(47(63)55-41(48(64)65)24-29-8-3-2-4-9-29)56-46(62)39(22-30-13-15-32(26-49)16-14-30)53-45(61)40(25-33-27-51-36-11-6-5-10-35(33)36)54-44(60)38(23-31-17-19-34(58)20-18-31)52-43(59)37-12-7-21-50-37/h2-6,8-11,13-20,27-28,37-42,50-51,57-58H,7,12,21-26,49H2,1H3,(H,52,59)(H,53,61)(H,54,60)(H,55,63)(H,56,62)(H,64,65)/t28-,37+,38+,39+,40-,41+,42+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 889.02 g/mol, XLogP of 1.24, 21 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10306476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).