benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H30N4O5S — CID 71739724

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C31H30N4O5S/c36-27(30-34-23-13-7-8-14-26(23)41-30)24(18-22-15-16-32-28(22)37)33-29(38)25(17-20-9-3-1-4-10-20)35-31(39)40-19-21-11-5-2-6-12-21/h1-14,22,24-25H,15-19H2,(H,32,37)(H,33,38)(H,35,39)/t22-,24-,25-/m0/s1
InChIKeyFBLUGKNIULNKCU-HVCNVCAESA-N
MW570.67 g/mol
LogP4.03
Rot. Bonds11

About benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 71739724) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID71739724
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C31H30N4O5S/c36-27(30-34-23-13-7-8-14-26(23)41-30)24(18-22-15-16-32-28(22)37)33-29(38)25(17-20-9-3-1-4-10-20)35-31(39)40-19-21-11-5-2-6-12-21/h1-14,22,24-25H,15-19H2,(H,32,37)(H,33,38)(H,35,39)/t22-,24-,25-/m0/s1
InChIKeyFBLUGKNIULNKCU-HVCNVCAESA-N
XLogP4.03
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 71739724) is benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FBLUGKNIULNKCU-HVCNVCAESA-N. The full InChI is InChI=1S/C31H30N4O5S/c36-27(30-34-23-13-7-8-14-26(23)41-30)24(18-22-15-16-32-28(22)37)33-29(38)25(17-20-9-3-1-4-10-20)35-31(39)40-19-21-11-5-2-6-12-21/h1-14,22,24-25H,15-19H2,(H,32,37)(H,33,38)(H,35,39)/t22-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 570.67 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 71739724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).