benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C28H45N3O6S — CID 5497183

IUPACbenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-14,19-21,23-25H,15-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/b14-13+/t23-,24+,25+/m1/s1
InChIKeyDHLFJZAIZCMWEO-JDGFICQVSA-N
MW551.75 g/mol
LogP3.95
Rot. Bonds15

About benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 5497183) has the molecular formula C28H45N3O6S and a molecular weight of 551.75 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID5497183
Molecular FormulaC28H45N3O6S
Molecular Weight551.75 g/mol
Exact Mass551.30
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-14,19-21,23-25H,15-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/b14-13+/t23-,24+,25+/m1/s1
InChIKeyDHLFJZAIZCMWEO-JDGFICQVSA-N
XLogP3.95
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.75
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate 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

MG-132
CID 462382
Calpeptin
CID 73364
GC-376
CID 71481119
MG-115
CID 9868928
GC-376 free acid
CID 71481120
MG-262
CID 490002
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
Cbz-Leu-Leu-MeOMe
CID 444626
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
Cbz-Ile-Leu-Ala-LeuVSMe
CID 11534625
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 5497183) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is DHLFJZAIZCMWEO-JDGFICQVSA-N. The full InChI is InChI=1S/C28H45N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-14,19-21,23-25H,15-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/b14-13+/t23-,24+,25+/m1/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 551.75 g/mol, XLogP of 3.95, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 5497183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).