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

C27H30N4O5S — CID 71739588

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H30N4O5S/c1-16(2)22(31-27(35)36-15-17-8-4-3-5-9-17)25(34)29-20(14-18-12-13-28-24(18)33)23(32)26-30-19-10-6-7-11-21(19)37-26/h3-11,16,18,20,22H,12-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,35)/t18-,20-,22-/m0/s1
InChIKeyOMXJEJZIGLOSHY-VCOUNFBDSA-N
MW522.63 g/mol
LogP3.44
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71739588) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71739588
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H30N4O5S/c1-16(2)22(31-27(35)36-15-17-8-4-3-5-9-17)25(34)29-20(14-18-12-13-28-24(18)33)23(32)26-30-19-10-6-7-11-21(19)37-26/h3-11,16,18,20,22H,12-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,35)/t18-,20-,22-/m0/s1
InChIKeyOMXJEJZIGLOSHY-VCOUNFBDSA-N
XLogP3.44
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.44
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]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71739588) is benzyl N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[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]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OMXJEJZIGLOSHY-VCOUNFBDSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-16(2)22(31-27(35)36-15-17-8-4-3-5-9-17)25(34)29-20(14-18-12-13-28-24(18)33)23(32)26-30-19-10-6-7-11-21(19)37-26/h3-11,16,18,20,22H,12-15H2,1-2H3,(H,28,33)(H,29,34)(H,31,35)/t18-,20-,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]-3-methyl-1-oxobutan-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 522.63 g/mol, XLogP of 3.44, 10 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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).