benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate

C32H38N4O8S — CID 11135977

IUPACbenzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)/N=C(\N)N(CCC[C@@H](C=O)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C32H38N4O8S/c1-22-18-28(42-4)23(2)24(3)29(22)45(40,41)35-30(33)36(32(39)44-21-26-14-9-6-10-15-26)17-11-16-27(19-37)34-31(38)43-20-25-12-7-5-8-13-25/h5-10,12-15,18-19,27H,11,16-17,20-21H2,1-4H3,(H2,33,35)(H,34,38)/t27-/m0/s1
InChIKeyNZBZFFJKYVUHGX-MHZLTWQESA-N
MW638.74 g/mol
LogP4.54
Rot. Bonds13

About benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate

benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate (PubChem CID 11135977) has the molecular formula C32H38N4O8S and a molecular weight of 638.74 g/mol. Its IUPAC name is benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate
PubChem CID11135977
Molecular FormulaC32H38N4O8S
Molecular Weight638.74 g/mol
Exact Mass638.24
IUPAC Namebenzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)/N=C(\N)N(CCC[C@@H](C=O)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C32H38N4O8S/c1-22-18-28(42-4)23(2)24(3)29(22)45(40,41)35-30(33)36(32(39)44-21-26-14-9-6-10-15-26)17-11-16-27(19-37)34-31(38)43-20-25-12-7-5-8-13-25/h5-10,12-15,18-19,27H,11,16-17,20-21H2,1-4H3,(H2,33,35)(H,34,38)/t27-/m0/s1
InChIKeyNZBZFFJKYVUHGX-MHZLTWQESA-N
XLogP4.54
TPSA166.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.74
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate (CID 11135977) is benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate is COc1cc(C)c(S(=O)(=O)/N=C(\N)N(CCC[C@@H](C=O)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(C)c1C.
What is the InChIKey of benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate?
The InChIKey is NZBZFFJKYVUHGX-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N4O8S/c1-22-18-28(42-4)23(2)24(3)29(22)45(40,41)35-30(33)36(32(39)44-21-26-14-9-6-10-15-26)17-11-16-27(19-37)34-31(38)43-20-25-12-7-5-8-13-25/h5-10,12-15,18-19,27H,11,16-17,20-21H2,1-4H3,(H2,33,35)(H,34,38)/t27-/m0/s1.
What are the key properties of benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate?
benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate has a molecular weight of 638.74 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]-N-[(4S)-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]carbamate is sourced from PubChem (CID 11135977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).