(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide

C25H47N3O6S — CID 58840487

IUPAC(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide
SMILESCCC[C@@H]1CCN(C(=O)[C@@H](N)C(C)CC)[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C25H47N3O6S/c1-7-9-15-10-11-28(24(33)17(26)14(5)8-2)16(12-15)23(32)27-18(13(3)4)22-20(30)19(29)21(31)25(34-22)35-6/h13-22,25,29-31H,7-12,26H2,1-6H3,(H,27,32)/t14?,15-,16+,17+,18-,19+,20-,21-,22-,25-/m1/s1
InChIKeyZHMLOMCTLWJTLB-KETKXMQOSA-N
MW517.73 g/mol
LogP1.08
Rot. Bonds10

About (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide (PubChem CID 58840487) has the molecular formula C25H47N3O6S and a molecular weight of 517.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide
PubChem CID58840487
Molecular FormulaC25H47N3O6S
Molecular Weight517.73 g/mol
Exact Mass517.32
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide
SMILESCCC[C@@H]1CCN(C(=O)[C@@H](N)C(C)CC)[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C25H47N3O6S/c1-7-9-15-10-11-28(24(33)17(26)14(5)8-2)16(12-15)23(32)27-18(13(3)4)22-20(30)19(29)21(31)25(34-22)35-6/h13-22,25,29-31H,7-12,26H2,1-6H3,(H,27,32)/t14?,15-,16+,17+,18-,19+,20-,21-,22-,25-/m1/s1
InChIKeyZHMLOMCTLWJTLB-KETKXMQOSA-N
XLogP1.08
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.73
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(2-amino-3-methylpentanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446234
N-[2,3-dimethyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)butyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 58596821
(2R,4R)-N-[(1R,2S)-2-hydroxy-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 124527371
(2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 129163786
(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 51723310
(2S,4R)-N-[(2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 154578309
(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride
CID 45357514
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 73265278
(2R,4S)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59755169
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 6604361
(4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59060005
(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride
CID 146448419

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide (CID 58840487) is (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide is CCC[C@@H]1CCN(C(=O)[C@@H](N)C(C)CC)[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide?
The InChIKey is ZHMLOMCTLWJTLB-KETKXMQOSA-N. The full InChI is InChI=1S/C25H47N3O6S/c1-7-9-15-10-11-28(24(33)17(26)14(5)8-2)16(12-15)23(32)27-18(13(3)4)22-20(30)19(29)21(31)25(34-22)35-6/h13-22,25,29-31H,7-12,26H2,1-6H3,(H,27,32)/t14?,15-,16+,17+,18-,19+,20-,21-,22-,25-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide has a molecular weight of 517.73 g/mol, XLogP of 1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3-methylpentanoyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpiperidine-2-carboxamide is sourced from PubChem (CID 58840487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).