(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride

C43H62ClN7O11S — CID 158518948

IUPAC(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride
SMILESC=C(C)c1ccc(C(=O)NCCCC[C@H](N)C(=O)O)s1.CC(=O)c1cc(C(=O)NCCCC[C@H](N)C(=O)O)n(C)c1.CC(=O)c1cccc(C(=O)NCCCC[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C15H20N2O4.C14H21N3O4.C14H20N2O3S.ClH/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21;1-9(18)10-7-12(17(2)8-10)13(19)16-6-4-3-5-11(15)14(20)21;1-9(2)11-6-7-12(20-11)13(17)16-8-4-3-5-10(15)14(18)19;/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21);7-8,11H,3-6,15H2,1-2H3,(H,16,19)(H,20,21);6-7,10H,1,3-5,8,15H2,2H3,(H,16,17)(H,18,19);1H/t13-;11-;10-;/m000./s1
InChIKeyBXXFENCOPHSHKX-IDPOIKGYSA-N
MW920.53 g/mol
LogP4.26
Rot. Bonds24

About (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride

(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride (PubChem CID 158518948) has the molecular formula C43H62ClN7O11S and a molecular weight of 920.53 g/mol. Its IUPAC name is (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride
PubChem CID158518948
Molecular FormulaC43H62ClN7O11S
Molecular Weight920.53 g/mol
Exact Mass919.39
IUPAC Name(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride
SMILESC=C(C)c1ccc(C(=O)NCCCC[C@H](N)C(=O)O)s1.CC(=O)c1cc(C(=O)NCCCC[C@H](N)C(=O)O)n(C)c1.CC(=O)c1cccc(C(=O)NCCCC[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C15H20N2O4.C14H21N3O4.C14H20N2O3S.ClH/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21;1-9(18)10-7-12(17(2)8-10)13(19)16-6-4-3-5-11(15)14(20)21;1-9(2)11-6-7-12(20-11)13(17)16-8-4-3-5-10(15)14(18)19;/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21);7-8,11H,3-6,15H2,1-2H3,(H,16,19)(H,20,21);6-7,10H,1,3-5,8,15H2,2H3,(H,16,17)(H,18,19);1H/t13-;11-;10-;/m000./s1
InChIKeyBXXFENCOPHSHKX-IDPOIKGYSA-N
XLogP4.26
TPSA316.33 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.53
LogP ≤ 54.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride with MolForge

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Related Compounds

6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
4-acetyl-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
CID 119430794
4-acetyl-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 86915188
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride
CID 87371359
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
4-acetyl-1-methyl-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 119391773
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
4-acetyl-N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylpyrrole-2-carboxamide
CID 63311485
N-(5,6-diamino-6-oxohexyl)-3-(hydroxymethyl)benzamide
CID 143526103
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride (CID 158518948) is (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride is C=C(C)c1ccc(C(=O)NCCCC[C@H](N)C(=O)O)s1.CC(=O)c1cc(C(=O)NCCCC[C@H](N)C(=O)O)n(C)c1.CC(=O)c1cccc(C(=O)NCCCC[C@H](N)C(=O)O)c1.Cl.
What is the InChIKey of (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride?
The InChIKey is BXXFENCOPHSHKX-IDPOIKGYSA-N. The full InChI is InChI=1S/C15H20N2O4.C14H21N3O4.C14H20N2O3S.ClH/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21;1-9(18)10-7-12(17(2)8-10)13(19)16-6-4-3-5-11(15)14(20)21;1-9(2)11-6-7-12(20-11)13(17)16-8-4-3-5-10(15)14(18)19;/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21);7-8,11H,3-6,15H2,1-2H3,(H,16,19)(H,20,21);6-7,10H,1,3-5,8,15H2,2H3,(H,16,17)(H,18,19);1H/t13-;11-;10-;/m000./s1.
What are the key properties of (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride?
(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride has a molecular weight of 920.53 g/mol, XLogP of 4.26, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 158518948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).