(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide

C29H37BrN4O4 — CID 71746893

IUPAC(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C29H37BrN4O4/c1-18(2)17-23(33-28(38)29(3,4)5)25(35)32-22-10-7-6-9-21(22)27(37)34-16-8-11-24(34)26(36)31-20-14-12-19(30)13-15-20/h6-7,9-10,12-15,18,23-24H,8,11,16-17H2,1-5H3,(H,31,36)(H,32,35)(H,33,38)/t23-,24+/m1/s1
InChIKeyZGQXSQODHWVGHQ-RPWUZVMVSA-N
MW585.54 g/mol
LogP5.21
Rot. Bonds8

About (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 71746893) has the molecular formula C29H37BrN4O4 and a molecular weight of 585.54 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID71746893
Molecular FormulaC29H37BrN4O4
Molecular Weight585.54 g/mol
Exact Mass584.20
IUPAC Name(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C29H37BrN4O4/c1-18(2)17-23(33-28(38)29(3,4)5)25(35)32-22-10-7-6-9-21(22)27(37)34-16-8-11-24(34)26(36)31-20-14-12-19(30)13-15-20/h6-7,9-10,12-15,18,23-24H,8,11,16-17H2,1-5H3,(H,31,36)(H,32,35)(H,33,38)/t23-,24+/m1/s1
InChIKeyZGQXSQODHWVGHQ-RPWUZVMVSA-N
XLogP5.21
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
(2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90689008
(2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91187579
(2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
CID 71489847
(2S)-1-(2-fluorobenzoyl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 92668196
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
N-(4-chlorophenyl)-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 46748924
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 95303706
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
CID 141292314
(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 139191952
N-(4-bromophenyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 42950684

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide (CID 71746893) is (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZGQXSQODHWVGHQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H37BrN4O4/c1-18(2)17-23(33-28(38)29(3,4)5)25(35)32-22-10-7-6-9-21(22)27(37)34-16-8-11-24(34)26(36)31-20-14-12-19(30)13-15-20/h6-7,9-10,12-15,18,23-24H,8,11,16-17H2,1-5H3,(H,31,36)(H,32,35)(H,33,38)/t23-,24+/m1/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 585.54 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-1-[2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71746893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).