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

C42H51N5O8 — CID 145367321

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C)C(=O)C1=O.O=C1NCCCCCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C22H24N2O3.C20H27N3O5/c25-20-19(14-6-1-2-9-15-23-22(20)27)24-21(26)18-13-8-7-12-17(18)16-10-4-3-5-11-16;1-13(2)16(22-20(27)28-12-14-8-5-4-6-9-14)18(25)21-15-10-7-11-23(3)19(26)17(15)24/h3-5,7-8,10-13,19H,1-2,6,9,14-15H2,(H,23,27)(H,24,26);4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,25)(H,22,27)/t19-;/m0./s1
InChIKeyMNQLKFBRQWAXGJ-FYZYNONXSA-N
MW753.90 g/mol
LogP4.34
Rot. Bonds9

About 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

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 (PubChem CID 145367321) has the molecular formula C42H51N5O8 and a molecular weight of 753.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID145367321
Molecular FormulaC42H51N5O8
Molecular Weight753.90 g/mol
Exact Mass753.37
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C)C(=O)C1=O.O=C1NCCCCCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C22H24N2O3.C20H27N3O5/c25-20-19(14-6-1-2-9-15-23-22(20)27)24-21(26)18-13-8-7-12-17(18)16-10-4-3-5-11-16;1-13(2)16(22-20(27)28-12-14-8-5-4-6-9-14)18(25)21-15-10-7-11-23(3)19(26)17(15)24/h3-5,7-8,10-13,19H,1-2,6,9,14-15H2,(H,23,27)(H,24,26);4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,25)(H,22,27)/t19-;/m0./s1
InChIKeyMNQLKFBRQWAXGJ-FYZYNONXSA-N
XLogP4.34
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.90
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
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-[(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-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-[(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-[(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-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731088
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
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-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730080

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C)C(=O)C1=O.O=C1NCCCCCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is MNQLKFBRQWAXGJ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H24N2O3.C20H27N3O5/c25-20-19(14-6-1-2-9-15-23-22(20)27)24-21(26)18-13-8-7-12-17(18)16-10-4-3-5-11-16;1-13(2)16(22-20(27)28-12-14-8-5-4-6-9-14)18(25)21-15-10-7-11-23(3)19(26)17(15)24/h3-5,7-8,10-13,19H,1-2,6,9,14-15H2,(H,23,27)(H,24,26);4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,25)(H,22,27)/t19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 753.90 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145367321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).