6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid

C34H59N5O7 — CID 163993288

IUPAC6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid
SMILESCC(C)(CC(C)(C)NCCOCCOCC(=O)C(C)(C)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O)CC(C)(C)C(=O)O
InChIInChI=1S/C34H59N5O7/c1-31(2,22-32(3,4)30(43)44)23-33(5,6)38-17-18-45-19-20-46-21-27(40)34(7,8)39-26(28(36)41)11-9-10-16-37-29(42)24-12-14-25(35)15-13-24/h12-15,26,38-39H,9-11,16-23,35H2,1-8H3,(H2,36,41)(H,37,42)(H,43,44)
InChIKeyUCMZIBWWPHUUTM-UHFFFAOYSA-N
MW649.87 g/mol
LogP3.28
Rot. Bonds24

About 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid

6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid (PubChem CID 163993288) has the molecular formula C34H59N5O7 and a molecular weight of 649.87 g/mol. Its IUPAC name is 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid.

Molecular Properties

Compound Name6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid
PubChem CID163993288
Molecular FormulaC34H59N5O7
Molecular Weight649.87 g/mol
Exact Mass649.44
IUPAC Name6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid
SMILESCC(C)(CC(C)(C)NCCOCCOCC(=O)C(C)(C)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O)CC(C)(C)C(=O)O
InChIInChI=1S/C34H59N5O7/c1-31(2,22-32(3,4)30(43)44)23-33(5,6)38-17-18-45-19-20-46-21-27(40)34(7,8)39-26(28(36)41)11-9-10-16-37-29(42)24-12-14-25(35)15-13-24/h12-15,26,38-39H,9-11,16-23,35H2,1-8H3,(H2,36,41)(H,37,42)(H,43,44)
InChIKeyUCMZIBWWPHUUTM-UHFFFAOYSA-N
XLogP3.28
TPSA195.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid?
The IUPAC name of 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid (CID 163993288) is 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid.
What is the SMILES notation for 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid?
The canonical SMILES for 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid is CC(C)(CC(C)(C)NCCOCCOCC(=O)C(C)(C)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O)CC(C)(C)C(=O)O.
What is the InChIKey of 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid?
The InChIKey is UCMZIBWWPHUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N5O7/c1-31(2,22-32(3,4)30(43)44)23-33(5,6)38-17-18-45-19-20-46-21-27(40)34(7,8)39-26(28(36)41)11-9-10-16-37-29(42)24-12-14-25(35)15-13-24/h12-15,26,38-39H,9-11,16-23,35H2,1-8H3,(H2,36,41)(H,37,42)(H,43,44).
What are the key properties of 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid?
6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid has a molecular weight of 649.87 g/mol, XLogP of 3.28, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[3-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-2-oxobutoxy]ethoxy]ethylamino]-2,2,4,4,6-pentamethylheptanoic acid is sourced from PubChem (CID 163993288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).