2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid

C35H53N9O10S — CID 18329599

About 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18329599) has the molecular formula C35H53N9O10S and a molecular weight of 791.93 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid
• PubChem CID: 18329599
• Molecular Formula: C35H53N9O10S
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.36
• IUPAC Name: 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C35H53N9O10S/c1-16(2)27(43-30(48)21(36)14-45)34(52)40-23(10-11-26(37)46)31(49)41-24(12-19-13-38-22-9-7-6-8-20(19)22)32(50)42-25(15-55)33(51)39-18(5)29(47)44-28(17(3)4)35(53)54/h6-9,13,16-18,21,23-25,27-28,38,45,55H,10-12,14-15,36H2,1-5H3,(H2,37,46)(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,53,54)
• InChIKey: LVGRKLPUPKUGMX-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 317.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18329599) is 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(CS)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The InChIKey is LVGRKLPUPKUGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N9O10S/c1-16(2)27(43-30(48)21(36)14-45)34(52)40-23(10-11-26(37)46)31(49)41-24(12-19-13-38-22-9-7-6-8-20(19)22)32(50)42-25(15-55)33(51)39-18(5)29(47)44-28(17(3)4)35(53)54/h6-9,13,16-18,21,23-25,27-28,38,45,55H,10-12,14-15,36H2,1-5H3,(H2,37,46)(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,53,54).

What are the key properties of 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid?

2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 791.93 g/mol, XLogP of -2.45, 22 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18329599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).