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

C28H39N3O6S — CID 132532502

IUPACbenzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)c(=O)n([C@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c1
InChIInChI=1S/C28H39N3O6S/c1-19(2)14-23(12-13-38(6,35)36)29-26(32)25(15-20(3)4)31-17-21(5)16-24(27(31)33)30-28(34)37-18-22-10-8-7-9-11-22/h7-13,16-17,19-20,23,25H,14-15,18H2,1-6H3,(H,29,32)(H,30,34)/b13-12+/t23-,25-/m1/s1
InChIKeyNBKGTXCQTLLPQK-GPYYXEEUSA-N
MW545.70 g/mol
LogP4.58
Rot. Bonds12

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

benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 132532502) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate
PubChem CID132532502
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC Namebenzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)c(=O)n([C@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c1
InChIInChI=1S/C28H39N3O6S/c1-19(2)14-23(12-13-38(6,35)36)29-26(32)25(15-20(3)4)31-17-21(5)16-24(27(31)33)30-28(34)37-18-22-10-8-7-9-11-22/h7-13,16-17,19-20,23,25H,14-15,18H2,1-6H3,(H,29,32)(H,30,34)/b13-12+/t23-,25-/m1/s1
InChIKeyNBKGTXCQTLLPQK-GPYYXEEUSA-N
XLogP4.58
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
tert-butyl 2-methyl-2-[[(4S)-5-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 11707332
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
CID 15954621
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
CID 91384110
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
CID 135202243
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
(4-hydroxyphenyl) (E,3S)-5-methyl-3-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]hex-1-ene-1-sulfonate
CID 102006509
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate (CID 132532502) is benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate is Cc1cc(NC(=O)OCc2ccccc2)c(=O)n([C@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)c1.
What is the InChIKey of benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is NBKGTXCQTLLPQK-GPYYXEEUSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-19(2)14-23(12-13-38(6,35)36)29-26(32)25(15-20(3)4)31-17-21(5)16-24(27(31)33)30-28(34)37-18-22-10-8-7-9-11-22/h7-13,16-17,19-20,23,25H,14-15,18H2,1-6H3,(H,29,32)(H,30,34)/b13-12+/t23-,25-/m1/s1.
What are the key properties of benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate?
benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 545.70 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-methyl-1-[(2R)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 132532502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).