benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate

C27H29N5O5S — CID 67578851

IUPACbenzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1cnc(NC(=O)OCc2ccccc2)[nH]1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H29N5O5S/c1-27(2,3)37-26(35)31-20(22(33)23-30-19-11-7-8-12-21(19)38-23)14-13-18-15-28-24(29-18)32-25(34)36-16-17-9-5-4-6-10-17/h4-12,15,20H,13-14,16H2,1-3H3,(H,31,35)(H2,28,29,32,34)/t20-/m0/s1
InChIKeyRQEWEKXQQBIMPM-FQEVSTJZSA-N
MW535.63 g/mol
LogP5.48
Rot. Bonds9

About benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate

benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate (PubChem CID 67578851) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate
PubChem CID67578851
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Namebenzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1cnc(NC(=O)OCc2ccccc2)[nH]1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H29N5O5S/c1-27(2,3)37-26(35)31-20(22(33)23-30-19-11-7-8-12-21(19)38-23)14-13-18-15-28-24(29-18)32-25(34)36-16-17-9-5-4-6-10-17/h4-12,15,20H,13-14,16H2,1-3H3,(H,31,35)(H2,28,29,32,34)/t20-/m0/s1
InChIKeyRQEWEKXQQBIMPM-FQEVSTJZSA-N
XLogP5.48
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate?
The IUPAC name of benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate (CID 67578851) is benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCc1cnc(NC(=O)OCc2ccccc2)[nH]1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate?
The InChIKey is RQEWEKXQQBIMPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-27(2,3)37-26(35)31-20(22(33)23-30-19-11-7-8-12-21(19)38-23)14-13-18-15-28-24(29-18)32-25(34)36-16-17-9-5-4-6-10-17/h4-12,15,20H,13-14,16H2,1-3H3,(H,31,35)(H2,28,29,32,34)/t20-/m0/s1.
What are the key properties of benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate?
benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate has a molecular weight of 535.63 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(3S)-4-(1,3-benzothiazol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1H-imidazol-2-yl]carbamate is sourced from PubChem (CID 67578851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).