benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H25N3O5 — CID 130420335

IUPACbenzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCNC(=O)C1=O
InChIInChI=1S/C19H25N3O5/c1-12(2)15(22-19(26)27-11-13-7-4-3-5-8-13)17(24)21-14-9-6-10-20-18(25)16(14)23/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)/t14?,15-/m0/s1
InChIKeyUJWXBMZGSGQRKK-LOACHALJSA-N
MW375.43 g/mol
LogP0.90
Rot. Bonds6

About benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130420335) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID130420335
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namebenzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCNC(=O)C1=O
InChIInChI=1S/C19H25N3O5/c1-12(2)15(22-19(26)27-11-13-7-4-3-5-8-13)17(24)21-14-9-6-10-20-18(25)16(14)23/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)/t14?,15-/m0/s1
InChIKeyUJWXBMZGSGQRKK-LOACHALJSA-N
XLogP0.90
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[1-[(6,7-dioxo-4,5,8,9,10,11-hexahydrothieno[3,4-c]azecin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730156
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydrothiadiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731489
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731011
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047
benzyl N-[1-[(6,7-dioxo-5,11,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731113
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[3-methyl-1-[(1-methyl-2,3-dioxoazepan-4-yl)amino]-1-oxobutan-2-yl]carbamate;N-[(4S)-2,3-dioxoazecan-4-yl]-2-phenylbenzamide
CID 145367321
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,2]oxazolo[5,4-c]azecin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731540
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrotriazolo[1,5-a][1,5]diazecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730394
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130420335) is benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UJWXBMZGSGQRKK-LOACHALJSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12(2)15(22-19(26)27-11-13-7-4-3-5-8-13)17(24)21-14-9-6-10-20-18(25)16(14)23/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)/t14?,15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130420335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).