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

C28H32N4O5S — CID 71739587

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H32N4O5S/c1-2-3-11-21(32-28(36)37-17-18-9-5-4-6-10-18)26(35)30-22(16-19-14-15-29-25(19)34)24(33)27-31-20-12-7-8-13-23(20)38-27/h4-10,12-13,19,21-22H,2-3,11,14-17H2,1H3,(H,29,34)(H,30,35)(H,32,36)/t19-,21-,22-/m0/s1
InChIKeyPKQDYCYHDMTDFY-BVSLBCMMSA-N
MW536.65 g/mol
LogP3.98
Rot. Bonds12

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-oxohexan-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-oxohexan-2-yl]carbamate (PubChem CID 71739587) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 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-oxohexan-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-oxohexan-2-yl]carbamate
PubChem CID71739587
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
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-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H32N4O5S/c1-2-3-11-21(32-28(36)37-17-18-9-5-4-6-10-18)26(35)30-22(16-19-14-15-29-25(19)34)24(33)27-31-20-12-7-8-13-23(20)38-27/h4-10,12-13,19,21-22H,2-3,11,14-17H2,1H3,(H,29,34)(H,30,35)(H,32,36)/t19-,21-,22-/m0/s1
InChIKeyPKQDYCYHDMTDFY-BVSLBCMMSA-N
XLogP3.98
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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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-oxohexan-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-oxohexan-2-yl]carbamate (CID 71739587) 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-oxohexan-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-oxohexan-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-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
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-oxohexan-2-yl]carbamate?
The InChIKey is PKQDYCYHDMTDFY-BVSLBCMMSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-2-3-11-21(32-28(36)37-17-18-9-5-4-6-10-18)26(35)30-22(16-19-14-15-29-25(19)34)24(33)27-31-20-12-7-8-13-23(20)38-27/h4-10,12-13,19,21-22H,2-3,11,14-17H2,1H3,(H,29,34)(H,30,35)(H,32,36)/t19-,21-,22-/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-oxohexan-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-oxohexan-2-yl]carbamate has a molecular weight of 536.65 g/mol, XLogP of 3.98, 12 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-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71739587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).