[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate

C29H26ClF2N5O5S — CID 118323751

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12
InChIInChI=1S/C29H26ClF2N5O5S/c1-16(38)22-12-36(24-8-20(5-6-21(22)24)42-29(41)34-10-19-14-43-15-35-19)13-26(39)37-11-18(31)7-25(37)28(40)33-9-17-3-2-4-23(30)27(17)32/h2-6,8,12,14-15,18,25H,7,9-11,13H2,1H3,(H,33,40)(H,34,41)/t18-,25+/m1/s1
InChIKeyNHMAQPOGBHEKBM-CJAUYULYSA-N
MW630.07 g/mol
LogP4.64
Rot. Bonds9

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate (PubChem CID 118323751) has the molecular formula C29H26ClF2N5O5S and a molecular weight of 630.07 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
PubChem CID118323751
Molecular FormulaC29H26ClF2N5O5S
Molecular Weight630.07 g/mol
Exact Mass629.13
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12
InChIInChI=1S/C29H26ClF2N5O5S/c1-16(38)22-12-36(24-8-20(5-6-21(22)24)42-29(41)34-10-19-14-43-15-35-19)13-26(39)37-11-18(31)7-25(37)28(40)33-9-17-3-2-4-23(30)27(17)32/h2-6,8,12,14-15,18,25H,7,9-11,13H2,1H3,(H,33,40)(H,34,41)/t18-,25+/m1/s1
InChIKeyNHMAQPOGBHEKBM-CJAUYULYSA-N
XLogP4.64
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.07
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate (CID 118323751) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)NCc3cscn3)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
The InChIKey is NHMAQPOGBHEKBM-CJAUYULYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O5S/c1-16(38)22-12-36(24-8-20(5-6-21(22)24)42-29(41)34-10-19-14-43-15-35-19)13-26(39)37-11-18(31)7-25(37)28(40)33-9-17-3-2-4-23(30)27(17)32/h2-6,8,12,14-15,18,25H,7,9-11,13H2,1H3,(H,33,40)(H,34,41)/t18-,25+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate has a molecular weight of 630.07 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate is sourced from PubChem (CID 118323751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).