1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid

C30H29ClF2N4O6 — CID 118322384

IUPAC1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(C(=O)O)C3)ccc12
InChIInChI=1S/C30H29ClF2N4O6/c1-16(38)22-14-36(24-9-17(5-6-21(22)24)29(41)35-8-7-19(12-35)30(42)43)15-26(39)37-13-20(32)10-25(37)28(40)34-11-18-3-2-4-23(31)27(18)33/h2-6,9,14,19-20,25H,7-8,10-13,15H2,1H3,(H,34,40)(H,42,43)/t19?,20-,25+/m1/s1
InChIKeyLYRQQFNKBPCJPN-PJLIZKDPSA-N
MW615.03 g/mol
LogP3.44
Rot. Bonds8

About 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid

1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 118322384) has the molecular formula C30H29ClF2N4O6 and a molecular weight of 615.03 g/mol. Its IUPAC name is 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID118322384
Molecular FormulaC30H29ClF2N4O6
Molecular Weight615.03 g/mol
Exact Mass614.17
IUPAC Name1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(C(=O)O)C3)ccc12
InChIInChI=1S/C30H29ClF2N4O6/c1-16(38)22-14-36(24-9-17(5-6-21(22)24)29(41)35-8-7-19(12-35)30(42)43)15-26(39)37-13-20(32)10-25(37)28(40)34-11-18-3-2-4-23(31)27(18)33/h2-6,9,14,19-20,25H,7-8,10-13,15H2,1H3,(H,34,40)(H,42,43)/t19?,20-,25+/m1/s1
InChIKeyLYRQQFNKBPCJPN-PJLIZKDPSA-N
XLogP3.44
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.03
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid (CID 118322384) is 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(C(=O)O)C3)ccc12.
What is the InChIKey of 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LYRQQFNKBPCJPN-PJLIZKDPSA-N. The full InChI is InChI=1S/C30H29ClF2N4O6/c1-16(38)22-14-36(24-9-17(5-6-21(22)24)29(41)35-8-7-19(12-35)30(42)43)15-26(39)37-13-20(32)10-25(37)28(40)34-11-18-3-2-4-23(31)27(18)33/h2-6,9,14,19-20,25H,7-8,10-13,15H2,1H3,(H,34,40)(H,42,43)/t19?,20-,25+/m1/s1.
What are the key properties of 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid?
1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 615.03 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118322384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).