[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate

C29H38N4O6S — CID 59272085

IUPAC[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2nc3ccccc3s2)C(C)C)ccc1OC
InChIInChI=1S/C29H38N4O6S/c1-19(2)33(28(34)20-10-11-23(37-4)24(14-20)38-13-7-12-36-3)18-21-15-30-16-25(21)39-29(35)31-17-27-32-22-8-5-6-9-26(22)40-27/h5-6,8-11,14,19,21,25,30H,7,12-13,15-18H2,1-4H3,(H,31,35)/t21-,25+/m0/s1
InChIKeyHEUDJLXKRUXPQV-SQJMNOBHSA-N
MW570.71 g/mol
LogP4.09
Rot. Bonds13

About [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate (PubChem CID 59272085) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate
PubChem CID59272085
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2nc3ccccc3s2)C(C)C)ccc1OC
InChIInChI=1S/C29H38N4O6S/c1-19(2)33(28(34)20-10-11-23(37-4)24(14-20)38-13-7-12-36-3)18-21-15-30-16-25(21)39-29(35)31-17-27-32-22-8-5-6-9-26(22)40-27/h5-6,8-11,14,19,21,25,30H,7,12-13,15-18H2,1-4H3,(H,31,35)/t21-,25+/m0/s1
InChIKeyHEUDJLXKRUXPQV-SQJMNOBHSA-N
XLogP4.09
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)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 [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate?
The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate (CID 59272085) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate.
What is the SMILES notation for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate?
The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2nc3ccccc3s2)C(C)C)ccc1OC.
What is the InChIKey of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate?
The InChIKey is HEUDJLXKRUXPQV-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-19(2)33(28(34)20-10-11-23(37-4)24(14-20)38-13-7-12-36-3)18-21-15-30-16-25(21)39-29(35)31-17-27-32-22-8-5-6-9-26(22)40-27/h5-6,8-11,14,19,21,25,30H,7,12-13,15-18H2,1-4H3,(H,31,35)/t21-,25+/m0/s1.
What are the key properties of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate?
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate has a molecular weight of 570.71 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(1,3-benzothiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 59272085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).