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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C34H48N4O7S — CID 11534772

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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C34H48N4O7S/c1-7-24(4)30(38-34(42)45-22-27-16-12-9-13-17-27)33(41)37-29(21-26-14-10-8-11-15-26)32(40)35-25(5)31(39)36-28(20-23(2)3)18-19-46(6,43)44/h8-19,23-25,28-30H,7,20-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)(H,38,42)/b19-18+/t24-,25-,28+,29-,30-/m0/s1
InChIKeyNDQAQUAWHJQVGE-HZPWIFGKSA-N
MW656.85 g/mol
LogP3.65
Rot. Bonds17

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-3-phenylpropan-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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 11534772) has the molecular formula C34H48N4O7S and a molecular weight of 656.85 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-3-phenylpropan-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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID11534772
Molecular FormulaC34H48N4O7S
Molecular Weight656.85 g/mol
Exact Mass656.32
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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C34H48N4O7S/c1-7-24(4)30(38-34(42)45-22-27-16-12-9-13-17-27)33(41)37-29(21-26-14-10-8-11-15-26)32(40)35-25(5)31(39)36-28(20-23(2)3)18-19-46(6,43)44/h8-19,23-25,28-30H,7,20-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)(H,38,42)/b19-18+/t24-,25-,28+,29-,30-/m0/s1
InChIKeyNDQAQUAWHJQVGE-HZPWIFGKSA-N
XLogP3.65
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.85
LogP ≤ 53.65
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-3-phenylpropan-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-3-phenylpropan-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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 11534772) 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-3-phenylpropan-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-3-phenylpropan-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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is NDQAQUAWHJQVGE-HZPWIFGKSA-N. The full InChI is InChI=1S/C34H48N4O7S/c1-7-24(4)30(38-34(42)45-22-27-16-12-9-13-17-27)33(41)37-29(21-26-14-10-8-11-15-26)32(40)35-25(5)31(39)36-28(20-23(2)3)18-19-46(6,43)44/h8-19,23-25,28-30H,7,20-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,41)(H,38,42)/b19-18+/t24-,25-,28+,29-,30-/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-3-phenylpropan-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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 656.85 g/mol, XLogP of 3.65, 17 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-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11534772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).