N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide

C25H48N4O4 — CID 144918102

IUPACN-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
SMILESCCCCCCCCC1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)CN1
InChIInChI=1S/C25H48N4O4/c1-5-6-7-8-9-10-11-20-13-12-19(16-27-20)24(32)29-22(18(4)30)25(33)28-21(14-15-26)23(31)17(2)3/h17-22,27,30H,5-16,26H2,1-4H3,(H,28,33)(H,29,32)/t18-,19?,20?,21-,22-/m0/s1
InChIKeyZLDYXXMHFVTXEY-CWXRREDCSA-N
MW468.68 g/mol
LogP2.03
Rot. Bonds16

About N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide

N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide (PubChem CID 144918102) has the molecular formula C25H48N4O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
PubChem CID144918102
Molecular FormulaC25H48N4O4
Molecular Weight468.68 g/mol
Exact Mass468.37
IUPAC NameN-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
SMILESCCCCCCCCC1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)CN1
InChIInChI=1S/C25H48N4O4/c1-5-6-7-8-9-10-11-20-13-12-19(16-27-20)24(32)29-22(18(4)30)25(33)28-21(14-15-26)23(31)17(2)3/h17-22,27,30H,5-16,26H2,1-4H3,(H,28,33)(H,29,32)/t18-,19?,20?,21-,22-/m0/s1
InChIKeyZLDYXXMHFVTXEY-CWXRREDCSA-N
XLogP2.03
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
CID 126693998
(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(1R,3R)-3-octylcyclohexyl]-4-oxobutanamide
CID 160726425
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-[(3R)-3-octylcyclohexyl]-4-oxobutanamide
CID 160726427
N-[(2S,3S)-1-[[(4S)-1-amino-6-methyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-cyclohexylpiperidine-3-carboxamide
CID 166658765
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
(2S)-N-[(2S)-1-[[(3S)-1-amino-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]morpholine-2-carboxamide
CID 154935037
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide (CID 144918102) is N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide is CCCCCCCCC1CCC(C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O)CN1.
What is the InChIKey of N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide?
The InChIKey is ZLDYXXMHFVTXEY-CWXRREDCSA-N. The full InChI is InChI=1S/C25H48N4O4/c1-5-6-7-8-9-10-11-20-13-12-19(16-27-20)24(32)29-22(18(4)30)25(33)28-21(14-15-26)23(31)17(2)3/h17-22,27,30H,5-16,26H2,1-4H3,(H,28,33)(H,29,32)/t18-,19?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide?
N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide has a molecular weight of 468.68 g/mol, XLogP of 2.03, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide is sourced from PubChem (CID 144918102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).