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

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

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71577566) has the molecular formula C30H33Cl2N3O6S and a molecular weight of 634.58 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID	71577566
Molecular Formula	C30H33Cl2N3O6S
Molecular Weight	634.58 g/mol
Exact Mass	633.15
IUPAC Name	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILES	CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C30H33Cl2N3O6S/c1-17(2)25(26(36)28(38)33-20-11-12-20)34-27(37)23-15-21(42(40,41)24-6-4-3-5-22(24)32)16-35(23)29(39)30(13-14-30)18-7-9-19(31)10-8-18/h3-10,17,20-21,23,25H,11-16H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,25+/m1/s1
InChIKey	PYZOXRXOZRPQAH-VTZPFEBOSA-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	634.58
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-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71577566) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1.

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

The InChIKey is PYZOXRXOZRPQAH-VTZPFEBOSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6S/c1-17(2)25(26(36)28(38)33-20-11-12-20)34-27(37)23-15-21(42(40,41)24-6-4-3-5-22(24)32)16-35(23)29(39)30(13-14-30)18-7-9-19(31)10-8-18/h3-10,17,20-21,23,25H,11-16H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,25+/m1/s1.

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

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 634.58 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-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-4-methyl-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).