(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

About (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71577215) has the molecular formula C29H30BrClFN3O6S and a molecular weight of 683.00 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID	71577215
Molecular Formula	C29H30BrClFN3O6S
Molecular Weight	683.00 g/mol
Exact Mass	681.07
IUPAC Name	(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILES	CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2F)CC1)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C29H30BrClFN3O6S/c1-2-22(25(36)27(38)33-17-8-9-17)34-26(37)23-14-18(42(40,41)24-6-4-3-5-20(24)31)15-35(23)28(39)29(11-12-29)19-10-7-16(30)13-21(19)32/h3-7,10,13,17-18,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t18-,22+,23+/m1/s1
InChIKey	LNFFLKXYCXMVTE-LEOXJPRUSA-N
XLogP	3.46
TPSA	129.72 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.00
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71577215) is (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2F)CC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is LNFFLKXYCXMVTE-LEOXJPRUSA-N. The full InChI is InChI=1S/C29H30BrClFN3O6S/c1-2-22(25(36)27(38)33-17-8-9-17)34-26(37)23-14-18(42(40,41)24-6-4-3-5-20(24)31)15-35(23)28(39)29(11-12-29)19-10-7-16(30)13-21(19)32/h3-7,10,13,17-18,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t18-,22+,23+/m1/s1.

What are the key properties of (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 683.00 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).