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

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

(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71577213) has the molecular formula C29H31BrClN3O6S and a molecular weight of 665.01 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-bromophenyl)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-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID	71577213
Molecular Formula	C29H31BrClN3O6S
Molecular Weight	665.01 g/mol
Exact Mass	663.08
IUPAC Name	(2S,4R)-1-[1-(4-bromophenyl)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)cc2)CC1)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C29H31BrClN3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKey	UHNROXZSASTRFP-PUHATCMVSA-N
XLogP	3.32
TPSA	129.72 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.01
LogP ≤ 5	3.32
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-bromophenyl)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-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71577213) is (2S,4R)-1-[1-(4-bromophenyl)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-bromophenyl)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-bromophenyl)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)cc2)CC1)C(=O)C(=O)NC1CC1.

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

The InChIKey is UHNROXZSASTRFP-PUHATCMVSA-N. The full InChI is InChI=1S/C29H31BrClN3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1.

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

(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 665.01 g/mol, XLogP of 3.32, 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-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).