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

C35H50N4O7S — CID 11714476

IUPACbenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H50N4O7S/c1-7-25(4)31(39-35(43)46-23-28-16-12-9-13-17-28)34(42)38-30(19-18-27-14-10-8-11-15-27)33(41)36-26(5)32(40)37-29(22-24(2)3)20-21-47(6,44)45/h8-17,20-21,24-26,29-31H,7,18-19,22-23H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/b21-20+/t25-,26-,29+,30-,31-/m0/s1
InChIKeyBZKLWACICJITOJ-QBZCPKQRSA-N
MW670.87 g/mol
LogP4.04
Rot. Bonds18

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

benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 11714476) has the molecular formula C35H50N4O7S and a molecular weight of 670.87 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID11714476
Molecular FormulaC35H50N4O7S
Molecular Weight670.87 g/mol
Exact Mass670.34
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C35H50N4O7S/c1-7-25(4)31(39-35(43)46-23-28-16-12-9-13-17-28)34(42)38-30(19-18-27-14-10-8-11-15-27)33(41)36-26(5)32(40)37-29(22-24(2)3)20-21-47(6,44)45/h8-17,20-21,24-26,29-31H,7,18-19,22-23H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/b21-20+/t25-,26-,29+,30-,31-/m0/s1
InChIKeyBZKLWACICJITOJ-QBZCPKQRSA-N
XLogP4.04
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.87
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 11714476) is benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)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-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is BZKLWACICJITOJ-QBZCPKQRSA-N. The full InChI is InChI=1S/C35H50N4O7S/c1-7-25(4)31(39-35(43)46-23-28-16-12-9-13-17-28)34(42)38-30(19-18-27-14-10-8-11-15-27)33(41)36-26(5)32(40)37-29(22-24(2)3)20-21-47(6,44)45/h8-17,20-21,24-26,29-31H,7,18-19,22-23H2,1-6H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)/b21-20+/t25-,26-,29+,30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 670.87 g/mol, XLogP of 4.04, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).