6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid

C31H50N6O13 — CID 21016579

About 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid

6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid (PubChem CID 21016579) has the molecular formula C31H50N6O13 and a molecular weight of 714.77 g/mol. Its IUPAC name is 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid
• PubChem CID: 21016579
• Molecular Formula: C31H50N6O13
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.34
• IUPAC Name: 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid
• SMILES: CCCC(NC(=O)C1CC(OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCCC(=O)O)C(N)=O
• InChI: InChI=1S/C31H50N6O13/c1-6-8-19(26(43)29(46)33-12-22(38)34-20(27(32)44)9-7-10-23(39)40)35-28(45)21-11-18(49-15-24(41)42)13-37(21)30(47)25(17(4)5)36-31(48)50-14-16(2)3/h16-21,25H,6-15H2,1-5H3,(H2,32,44)(H,33,46)(H,34,38)(H,35,45)(H,36,48)(H,39,40)(H,41,42)
• InChIKey: VHRKOPBAMDDXQE-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 289.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid (CID 21016579) is 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid is CCCC(NC(=O)C1CC(OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCCC(=O)O)C(N)=O.

What is the InChIKey of 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid?

The InChIKey is VHRKOPBAMDDXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O13/c1-6-8-19(26(43)29(46)33-12-22(38)34-20(27(32)44)9-7-10-23(39)40)35-28(45)21-11-18(49-15-24(41)42)13-37(21)30(47)25(17(4)5)36-31(48)50-14-16(2)3/h16-21,25H,6-15H2,1-5H3,(H2,32,44)(H,33,46)(H,34,38)(H,35,45)(H,36,48)(H,39,40)(H,41,42).

What are the key properties of 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid?

6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid has a molecular weight of 714.77 g/mol, XLogP of -1.34, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[2-[[3-[[4-(carboxymethoxy)-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 21016579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).