(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid

C36H56N4O5 — CID 57095984

IUPAC(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C36H56N4O5/c1-3-5-7-8-9-10-11-12-13-14-15-20-29(27-33(37)41)40(26-6-4-2)36(45)32(22-18-23-34(42)43)39-35(44)31-25-24-28-19-16-17-21-30(28)38-31/h16-17,19,21,24-25,29,32H,3-15,18,20,22-23,26-27H2,1-2H3,(H2,37,41)(H,39,44)(H,42,43)/t29-,32-/m0/s1
InChIKeyUSNCPRRRBAPKCA-NYDCQLBNSA-N
MW624.87 g/mol
LogP7.16
Rot. Bonds25

About (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid

(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid (PubChem CID 57095984) has the molecular formula C36H56N4O5 and a molecular weight of 624.87 g/mol. Its IUPAC name is (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
PubChem CID57095984
Molecular FormulaC36H56N4O5
Molecular Weight624.87 g/mol
Exact Mass624.43
IUPAC Name(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C36H56N4O5/c1-3-5-7-8-9-10-11-12-13-14-15-20-29(27-33(37)41)40(26-6-4-2)36(45)32(22-18-23-34(42)43)39-35(44)31-25-24-28-19-16-17-21-30(28)38-31/h16-17,19,21,24-25,29,32H,3-15,18,20,22-23,26-27H2,1-2H3,(H2,37,41)(H,39,44)(H,42,43)/t29-,32-/m0/s1
InChIKeyUSNCPRRRBAPKCA-NYDCQLBNSA-N
XLogP7.16
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-heptan-2-ylquinoline-2-carboxamide
CID 46571103
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
CID 57225590
(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid
CID 67623276
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
CID 57004367
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67670836
N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid?
The IUPAC name of (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid (CID 57095984) is (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid.
What is the SMILES notation for (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid?
The canonical SMILES for (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)N(CCCC)C(=O)[C@H](CCCC(=O)O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid?
The InChIKey is USNCPRRRBAPKCA-NYDCQLBNSA-N. The full InChI is InChI=1S/C36H56N4O5/c1-3-5-7-8-9-10-11-12-13-14-15-20-29(27-33(37)41)40(26-6-4-2)36(45)32(22-18-23-34(42)43)39-35(44)31-25-24-28-19-16-17-21-30(28)38-31/h16-17,19,21,24-25,29,32H,3-15,18,20,22-23,26-27H2,1-2H3,(H2,37,41)(H,39,44)(H,42,43)/t29-,32-/m0/s1.
What are the key properties of (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid?
(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid has a molecular weight of 624.87 g/mol, XLogP of 7.16, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 57095984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).