7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

C30H48N6O13S2 — CID 130179199

IUPAC7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
SMILESCC(C)(CC(=O)O)CC(C)(C)CC(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O
InChIInChI=1S/C30H48N6O13S2/c1-29(2,17-30(3,4)14-24(38)39)13-23(37)34-21(15-50(44,45)46)27(42)36-22(16-51(47,48)49)28(43)35-20(25(32)40)7-5-6-12-33-26(41)18-8-10-19(31)11-9-18/h8-11,20-22H,5-7,12-17,31H2,1-4H3,(H2,32,40)(H,33,41)(H,34,37)(H,35,43)(H,36,42)(H,38,39)(H,44,45,46)(H,47,48,49)
InChIKeyXWBNJJFXUUXYMP-UHFFFAOYSA-N
MW764.88 g/mol
LogP-0.81
Rot. Bonds22

About 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid

7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (PubChem CID 130179199) has the molecular formula C30H48N6O13S2 and a molecular weight of 764.88 g/mol. Its IUPAC name is 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
PubChem CID130179199
Molecular FormulaC30H48N6O13S2
Molecular Weight764.88 g/mol
Exact Mass764.27
IUPAC Name7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
SMILESCC(C)(CC(=O)O)CC(C)(C)CC(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O
InChIInChI=1S/C30H48N6O13S2/c1-29(2,17-30(3,4)14-24(38)39)13-23(37)34-21(15-50(44,45)46)27(42)36-22(16-51(47,48)49)28(43)35-20(25(32)40)7-5-6-12-33-26(41)18-8-10-19(31)11-9-18/h8-11,20-22H,5-7,12-17,31H2,1-4H3,(H2,32,40)(H,33,41)(H,34,37)(H,35,43)(H,36,42)(H,38,39)(H,44,45,46)(H,47,48,49)
InChIKeyXWBNJJFXUUXYMP-UHFFFAOYSA-N
XLogP-0.81
TPSA331.55 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 5-0.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[[(2S)-1-[[(1S)-4-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid
CID 135300305
(2S)-5-[[(2S)-1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-[(5-hydroxy-2,2,4,4-tetramethylpentanoyl)amino]-5-oxopentanoic acid
CID 143937270
4-amino-N-butylbenzamide;5-[[1-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
CID 143937305
5-[[(2R,5R)-5-[[[(2S)-1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]methyl]-3-oxo-1,6-disulfohexan-2-yl]amino]-5-oxopentanoic acid
CID 158254629
(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
CID 157359366
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
5-[[1-[[4-[[(2S)-1-amino-6-[[4-(2-aminoethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-2,2,4-trimethyl-5-oxo-4-sulfanylpentanoic acid
CID 143937288
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782854
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The IUPAC name of 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid (CID 130179199) is 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is CC(C)(CC(=O)O)CC(C)(C)CC(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CCCCNC(=O)c1ccc(N)cc1)C(N)=O.
What is the InChIKey of 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
The InChIKey is XWBNJJFXUUXYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O13S2/c1-29(2,17-30(3,4)14-24(38)39)13-23(37)34-21(15-50(44,45)46)27(42)36-22(16-51(47,48)49)28(43)35-20(25(32)40)7-5-6-12-33-26(41)18-8-10-19(31)11-9-18/h8-11,20-22H,5-7,12-17,31H2,1-4H3,(H2,32,40)(H,33,41)(H,34,37)(H,35,43)(H,36,42)(H,38,39)(H,44,45,46)(H,47,48,49).
What are the key properties of 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid?
7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid has a molecular weight of 764.88 g/mol, XLogP of -0.81, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[[1-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3,3,5,5-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 130179199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).