(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide

C18H35N3O2 — CID 10758455

IUPAC(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyZTVNDFOOMBMSCA-HOTGVXAUSA-N
MW325.50 g/mol
LogP2.34
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 10758455) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID10758455
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
InChIKeyZTVNDFOOMBMSCA-HOTGVXAUSA-N
XLogP2.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

Valrocemide
CID 6918293
N-cyclohexanecarbonylpentadecylamine
CID 44398718
Cyclohexanecarboxamide, N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-
CID 11543222
1-methyl-N-[(3S)-2-oxoazepan-3-yl]cyclohexane-1-carboxamide
CID 11651747
N-{1-[(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl}cyclohexanecarboxamide
CID 4191585
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclohexylethyl]carbamate
CID 11695261
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
N-(2-Amino-2-oxoethyl)tetradecanamide
CID 469034
(2R,3S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-N'-hydroxy-3-methyl-2-(2-methylpropyl)butanediamide
CID 10808125
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide
CID 11151928
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cycloheptanecarboxamide
CID 155516492
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 155529699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide (CID 10758455) is (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide is CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is ZTVNDFOOMBMSCA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-4-5-11-20-17(22)15(12-14-9-7-6-8-10-14)21-18(23)16(19)13(2)3/h13-16H,4-12,19H2,1-3H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 325.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10758455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).