benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

C33H35FN4O6S2 — CID 137394599

IUPACbenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESCCCCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C33H35FN4O6S2/c1-2-3-7-16-46(42,43)30(31(40)35-19-29(39)36-23-14-15-23)32-38-27-18-26(34)25(17-28(27)45-32)22-10-12-24(13-11-22)37-33(41)44-20-21-8-5-4-6-9-21/h4-6,8-13,17-18,23,30H,2-3,7,14-16,19-20H2,1H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyDYLYQDMQHWWZSL-UHFFFAOYSA-N
MW666.80 g/mol
LogP5.89
Rot. Bonds14

About benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate

benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 137394599) has the molecular formula C33H35FN4O6S2 and a molecular weight of 666.80 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
PubChem CID137394599
Molecular FormulaC33H35FN4O6S2
Molecular Weight666.80 g/mol
Exact Mass666.20
IUPAC Namebenzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
SMILESCCCCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C33H35FN4O6S2/c1-2-3-7-16-46(42,43)30(31(40)35-19-29(39)36-23-14-15-23)32-38-27-18-26(34)25(17-28(27)45-32)22-10-12-24(13-11-22)37-33(41)44-20-21-8-5-4-6-9-21/h4-6,8-13,17-18,23,30H,2-3,7,14-16,19-20H2,1H3,(H,35,40)(H,36,39)(H,37,41)
InChIKeyDYLYQDMQHWWZSL-UHFFFAOYSA-N
XLogP5.89
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]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-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 137394599) is benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is CCCCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1.
What is the InChIKey of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
The InChIKey is DYLYQDMQHWWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O6S2/c1-2-3-7-16-46(42,43)30(31(40)35-19-29(39)36-23-14-15-23)32-38-27-18-26(34)25(17-28(27)45-32)22-10-12-24(13-11-22)37-33(41)44-20-21-8-5-4-6-9-21/h4-6,8-13,17-18,23,30H,2-3,7,14-16,19-20H2,1H3,(H,35,40)(H,36,39)(H,37,41).
What are the key properties of benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?
benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 666.80 g/mol, XLogP of 5.89, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxo-1-pentylsulfonylethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 137394599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).