2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid

C33H59N5O7 — CID 91004548

About 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid

2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid (PubChem CID 91004548) has the molecular formula C33H59N5O7 and a molecular weight of 637.86 g/mol. Its IUPAC name is 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid
• PubChem CID: 91004548
• Molecular Formula: C33H59N5O7
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.44
• IUPAC Name: 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid
• SMILES: CCCCCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CC(CC)(CC)NCCCCC(N)C(=O)O
• InChI: InChI=1S/C33H59N5O7/c1-9-12-14-17-32(7,8)45-29(41)24-38(23-28(40)44-31(4,5)6)27(39)22-37-20-19-35-26(37)21-33(10-2,11-3)36-18-15-13-16-25(34)30(42)43/h19-20,25,36H,9-18,21-24,34H2,1-8H3,(H,42,43)
• InChIKey: BDHZCUXTFWOFAB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid?

The IUPAC name of 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid (CID 91004548) is 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid?

The canonical SMILES for 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid is CCCCCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CC(CC)(CC)NCCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid?

The InChIKey is BDHZCUXTFWOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N5O7/c1-9-12-14-17-32(7,8)45-29(41)24-38(23-28(40)44-31(4,5)6)27(39)22-37-20-19-35-26(37)21-33(10-2,11-3)36-18-15-13-16-25(34)30(42)43/h19-20,25,36H,9-18,21-24,34H2,1-8H3,(H,42,43).

What are the key properties of 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid?

2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid has a molecular weight of 637.86 g/mol, XLogP of 4.23, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[3-[[1-[2-[[2-(2-methylheptan-2-yloxy)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl]pentan-3-ylamino]hexanoic acid is sourced from PubChem (CID 91004548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).