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

C29H46N4O9S2 — CID 11585523

IUPACbenzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C29H46N4O9S2/c1-8-20(4)25(33-29(37)42-17-22-12-10-9-11-13-22)28(36)32-24(18-44(7,40)41)27(35)30-21(5)26(34)31-23(16-19(2)3)14-15-43(6,38)39/h9-15,19-21,23-25H,8,16-18H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/b15-14+/t20-,21-,23+,24-,25-/m0/s1
InChIKeyHIMUOMBMABFMIW-VHISICEBSA-N
MW658.84 g/mol
LogP1.45
Rot. Bonds17

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

benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 11585523) has the molecular formula C29H46N4O9S2 and a molecular weight of 658.84 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID11585523
Molecular FormulaC29H46N4O9S2
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C29H46N4O9S2/c1-8-20(4)25(33-29(37)42-17-22-12-10-9-11-13-22)28(36)32-24(18-44(7,40)41)27(35)30-21(5)26(34)31-23(16-19(2)3)14-15-43(6,38)39/h9-15,19-21,23-25H,8,16-18H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/b15-14+/t20-,21-,23+,24-,25-/m0/s1
InChIKeyHIMUOMBMABFMIW-VHISICEBSA-N
XLogP1.45
TPSA193.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.84
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 11585523) is benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is HIMUOMBMABFMIW-VHISICEBSA-N. The full InChI is InChI=1S/C29H46N4O9S2/c1-8-20(4)25(33-29(37)42-17-22-12-10-9-11-13-22)28(36)32-24(18-44(7,40)41)27(35)30-21(5)26(34)31-23(16-19(2)3)14-15-43(6,38)39/h9-15,19-21,23-25H,8,16-18H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/b15-14+/t20-,21-,23+,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 658.84 g/mol, XLogP of 1.45, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-[[(2R)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11585523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).