N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide

C18H33N3O3 — CID 166964106

IUPACN-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)C1CCCCCC1
InChIInChI=1S/C18H33N3O3/c1-13(2)12-16(22)21-15(10-7-11-20-18(19)24)17(23)14-8-5-3-4-6-9-14/h13-15H,3-12H2,1-2H3,(H,21,22)(H3,19,20,24)/t15-/m0/s1
InChIKeyUMCJKHSOALOTNM-HNNXBMFYSA-N
MW339.48 g/mol
LogP2.51
Rot. Bonds9

About N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide

N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide (PubChem CID 166964106) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide
PubChem CID166964106
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC NameN-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)C1CCCCCC1
InChIInChI=1S/C18H33N3O3/c1-13(2)12-16(22)21-15(10-7-11-20-18(19)24)17(23)14-8-5-3-4-6-9-14/h13-15H,3-12H2,1-2H3,(H,21,22)(H3,19,20,24)/t15-/m0/s1
InChIKeyUMCJKHSOALOTNM-HNNXBMFYSA-N
XLogP2.51
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.51
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

2-[4-(Carbamoylamino)butyl]dodecanamide
CID 17849429
4-[(Carbamoylamino)methyl]-2-pentylnonanamide
CID 20609423
(4-Carbamoyl-2-pentylnonyl)carbamoyl-methylidyneazanium
CID 20759219
N-(4,7-diamino-9-methyl-3-oxodecan-2-yl)-3-methylbutanamide
CID 21621191
N-(4,6-diamino-9-methyl-3-oxodecan-2-yl)-3-methylbutanamide
CID 22365550
(4S)-4-[(methylcarbamoylamino)methyl]-2-pentylnonanamide
CID 57557682
CID 57611141
CID 57611141
8-methyl-7-oxo-N-[2-oxo-2-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]ethyl]nonanamide
CID 57638780
6-[(7-methyl-6-oxooctyl)carbamoylamino]-N-propan-2-ylhexanamide
CID 57638802
6-[(7-methyl-6-oxooctyl)amino]-N-propan-2-ylhexanamide
CID 57638850
8-methyl-7-oxo-N-[6-oxo-6-(propan-2-ylamino)hexyl]nonanamide
CID 57638959
7-Acetamido-2-methyl-8-oxononanamide
CID 57696127

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide (CID 166964106) is N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](CCCNC(N)=O)C(=O)C1CCCCCC1.
What is the InChIKey of N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide?
The InChIKey is UMCJKHSOALOTNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-13(2)12-16(22)21-15(10-7-11-20-18(19)24)17(23)14-8-5-3-4-6-9-14/h13-15H,3-12H2,1-2H3,(H,21,22)(H3,19,20,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide?
N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide has a molecular weight of 339.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(carbamoylamino)-1-cycloheptyl-1-oxopentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 166964106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).