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

C47H56N8O9 — CID 10284413

About (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10284413) has the molecular formula C47H56N8O9 and a molecular weight of 877.01 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)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10284413
• Molecular Formula: C47H56N8O9
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.42
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C47H56N8O9/c1-27(49-3)42(58)51-37(22-31-17-19-34(57)20-18-31)43(59)53-39(24-33-26-50-36-12-8-7-11-35(33)36)44(60)52-38(21-30-13-15-32(25-48)16-14-30)45(61)55-41(28(2)56)46(62)54-40(47(63)64)23-29-9-5-4-6-10-29/h4-20,26-28,37-41,49-50,56-57H,21-25,48H2,1-3H3,(H,51,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)(H,63,64)/t27-,28+,37-,38-,39+,40-,41-/m0/s1
• InChIKey: RUAHWHISYMGWLA-BDYHIJEGSA-N
• XLogP: 1.10
• TPSA: 277.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	1.10
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)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 10284413) is (2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RUAHWHISYMGWLA-BDYHIJEGSA-N. The full InChI is InChI=1S/C47H56N8O9/c1-27(49-3)42(58)51-37(22-31-17-19-34(57)20-18-31)43(59)53-39(24-33-26-50-36-12-8-7-11-35(33)36)44(60)52-38(21-30-13-15-32(25-48)16-14-30)45(61)55-41(28(2)56)46(62)54-40(47(63)64)23-29-9-5-4-6-10-29/h4-20,26-28,37-41,49-50,56-57H,21-25,48H2,1-3H3,(H,51,58)(H,52,60)(H,53,59)(H,54,62)(H,55,61)(H,63,64)/t27-,28+,37-,38-,39+,40-,41-/m0/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)-2-(methylamino)propanoyl]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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 877.01 g/mol, XLogP of 1.10, 22 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)-2-(methylamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10284413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).