(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C35H46N8O8 — CID 10122886

About (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10122886) has the molecular formula C35H46N8O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 10122886
• Molecular Formula: C35H46N8O8
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.34
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C35H46N8O8/c36-14-4-3-8-26(32(47)42-28(35(50)51)17-22-19-38-25-7-2-1-6-24(22)25)40-31(46)20-39-33(48)29-9-5-15-43(29)34(49)27(41-30(45)18-37)16-21-10-12-23(44)13-11-21/h1-2,6-7,10-13,19,26-29,38,44H,3-5,8-9,14-18,20,36-37H2,(H,39,48)(H,40,46)(H,41,45)(H,42,47)(H,50,51)/t26-,27-,28-,29-/m0/s1
• InChIKey: HFWNPWRIOAHYCA-DZUOILHNSA-N
• XLogP: -0.61
• TPSA: 262.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10122886) is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HFWNPWRIOAHYCA-DZUOILHNSA-N. The full InChI is InChI=1S/C35H46N8O8/c36-14-4-3-8-26(32(47)42-28(35(50)51)17-22-19-38-25-7-2-1-6-24(22)25)40-31(46)20-39-33(48)29-9-5-15-43(29)34(49)27(41-30(45)18-37)16-21-10-12-23(44)13-11-21/h1-2,6-7,10-13,19,26-29,38,44H,3-5,8-9,14-18,20,36-37H2,(H,39,48)(H,40,46)(H,41,45)(H,42,47)(H,50,51)/t26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 706.80 g/mol, XLogP of -0.61, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10122886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).