2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide

C24H39N3O3 — CID 165082503

IUPAC2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(Cc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C24H39N3O3/c1-23(2,3)16-18(15-17-11-8-7-9-12-17)21(29)27-19(20(28)24(4,5)6)13-10-14-26-22(25)30/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,27,29)(H3,25,26,30)
InChIKeyNGPRFOXQSFFAAE-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.83
Rot. Bonds10

About 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide

2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide (PubChem CID 165082503) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
PubChem CID165082503
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(Cc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C24H39N3O3/c1-23(2,3)16-18(15-17-11-8-7-9-12-17)21(29)27-19(20(28)24(4,5)6)13-10-14-26-22(25)30/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,27,29)(H3,25,26,30)
InChIKeyNGPRFOXQSFFAAE-UHFFFAOYSA-N
XLogP3.83
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-acetamido-6,6-dimethyl-5-oxoheptan-4-yl)-4,4-dimethyl-2-propan-2-ylpentanamide;bis(2-amino-5-(4-aminobutyl)-7,7-dimethyl-1-phenyloctane-3,6-dione);7-amino-4-(4-aminobutyl)-2,2,8-trimethylnonane-3,6-dione;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide;tris(2-methylpropane)
CID 161088654
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724
bis(2-amino-5-(4-aminobutyl)-7,7-dimethyl-1-phenyloctane-3,6-dione);7-amino-2,2,4,8-tetramethylnonane-3,6-dione;7-(tert-butylamino)-2,2,4,8-tetramethylnonane-3,6-dione;bis(N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide);tris(2-methylpropane)
CID 161355220
(2S)-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,3-dimethylbutanamide
CID 170598416
[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide
CID 162002055
(2S)-N-[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-(dimethylamino)-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4,4-dimethylpentanamide
CID 70694356
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide?
The IUPAC name of 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide (CID 165082503) is 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide?
The canonical SMILES for 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide is CC(C)(C)CC(Cc1ccccc1)C(=O)NC(CCCNC(N)=O)C(=O)C(C)(C)C.
What is the InChIKey of 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide?
The InChIKey is NGPRFOXQSFFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-23(2,3)16-18(15-17-11-8-7-9-12-17)21(29)27-19(20(28)24(4,5)6)13-10-14-26-22(25)30/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,27,29)(H3,25,26,30).
What are the key properties of 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide?
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide has a molecular weight of 417.59 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 165082503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).