methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate

About methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate

methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate (PubChem CID 88775884) has the molecular formula C32H32F2N4O8S and a molecular weight of 670.69 g/mol. Its IUPAC name is methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
PubChem CID	88775884
Molecular Formula	C32H32F2N4O8S
Molecular Weight	670.69 g/mol
Exact Mass	670.19
IUPAC Name	methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
SMILES	COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c([C@H]2[C@@H](C=O)CCN2C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1
InChI	InChI=1S/C32H32F2N4O8S/c1-45-26-14-17(3-9-24(26)34)28(37-25-13-18(30(35)40)4-8-23(25)33)31(41)38-12-11-19(16-39)29(38)22-15-20(36-32(42)46-2)5-10-27(22)47(43,44)21-6-7-21/h3-5,8-10,13-16,19,21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,42)/t19-,28+,29-/m1/s1
InChIKey	HMTUVPOTJQBWJR-NFXMZALSSA-N
XLogP	4.13
TPSA	174.20 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate (CID 88775884) is methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c([C@H]2[C@@H](C=O)CCN2C(=O)[C@@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The InChIKey is HMTUVPOTJQBWJR-NFXMZALSSA-N. The full InChI is InChI=1S/C32H32F2N4O8S/c1-45-26-14-17(3-9-24(26)34)28(37-25-13-18(30(35)40)4-8-23(25)33)31(41)38-12-11-19(16-39)29(38)22-15-20(36-32(42)46-2)5-10-27(22)47(43,44)21-6-7-21/h3-5,8-10,13-16,19,21,28-29,37H,6-7,11-12H2,1-2H3,(H2,35,40)(H,36,42)/t19-,28+,29-/m1/s1.

What are the key properties of methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate has a molecular weight of 670.69 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R,3S)-1-[(2S)-2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-3-formylpyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate is sourced from PubChem (CID 88775884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).