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

C26H40N4O12S2 — CID 158254629

IUPAC5-[[(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
SMILESCc1ccc(C(=O)NCCCC[C@H](NC[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C26H40N4O12S2/c1-17-8-10-19(11-9-17)26(36)28-12-3-2-5-20(25(27)35)29-14-18(15-43(37,38)39)13-22(31)21(16-44(40,41)42)30-23(32)6-4-7-24(33)34/h8-11,18,20-21,29H,2-7,12-16H2,1H3,(H2,27,35)(H,28,36)(H,30,32)(H,33,34)(H,37,38,39)(H,40,41,42)/t18-,20+,21+/m1/s1
InChIKeyGHCZYWGDFRGEBX-GIVPXCGWSA-N
MW664.76 g/mol
LogP-0.57
Rot. Bonds22

About 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

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 (PubChem CID 158254629) has the molecular formula C26H40N4O12S2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID158254629
Molecular FormulaC26H40N4O12S2
Molecular Weight664.76 g/mol
Exact Mass664.21
IUPAC Name5-[[(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
SMILESCc1ccc(C(=O)NCCCC[C@H](NC[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C26H40N4O12S2/c1-17-8-10-19(11-9-17)26(36)28-12-3-2-5-20(25(27)35)29-14-18(15-43(37,38)39)13-22(31)21(16-44(40,41)42)30-23(32)6-4-7-24(33)34/h8-11,18,20-21,29H,2-7,12-16H2,1H3,(H2,27,35)(H,28,36)(H,30,32)(H,33,34)(H,37,38,39)(H,40,41,42)/t18-,20+,21+/m1/s1
InChIKeyGHCZYWGDFRGEBX-GIVPXCGWSA-N
XLogP-0.57
TPSA276.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 5-0.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
CID 159721360
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
(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
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
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
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
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-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638
18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 158924819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)NCCCC[C@H](NC[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1.
What is the InChIKey of 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?
The InChIKey is GHCZYWGDFRGEBX-GIVPXCGWSA-N. The full InChI is InChI=1S/C26H40N4O12S2/c1-17-8-10-19(11-9-17)26(36)28-12-3-2-5-20(25(27)35)29-14-18(15-43(37,38)39)13-22(31)21(16-44(40,41)42)30-23(32)6-4-7-24(33)34/h8-11,18,20-21,29H,2-7,12-16H2,1H3,(H2,27,35)(H,28,36)(H,30,32)(H,33,34)(H,37,38,39)(H,40,41,42)/t18-,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 664.76 g/mol, XLogP of -0.57, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158254629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).