(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide

C32H36BrN5O5 — CID 59955397

IUPAC(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CCC(CC1)NC2=O
InChIInChI=1S/C32H36BrN5O5/c1-37(17-19-6-2-4-8-24(19)33)29(41)26(14-20-16-34-25-9-5-3-7-23(20)25)36-28(40)27-15-22(39)18-38(27)31(43)32-12-10-21(11-13-32)35-30(32)42/h2-9,16,21-22,26-27,34,39H,10-15,17-18H2,1H3,(H,35,42)(H,36,40)/t21?,22-,26?,27?,32?/m1/s1
InChIKeyPKMMTNXVTFVONQ-QKPAVJNYSA-N
MW650.57 g/mol
LogP2.64
Rot. Bonds8

About (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide

(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59955397) has the molecular formula C32H36BrN5O5 and a molecular weight of 650.57 g/mol. Its IUPAC name is (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59955397
Molecular FormulaC32H36BrN5O5
Molecular Weight650.57 g/mol
Exact Mass649.19
IUPAC Name(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CCC(CC1)NC2=O
InChIInChI=1S/C32H36BrN5O5/c1-37(17-19-6-2-4-8-24(19)33)29(41)26(14-20-16-34-25-9-5-3-7-23(20)25)36-28(40)27-15-22(39)18-38(27)31(43)32-12-10-21(11-13-32)35-30(32)42/h2-9,16,21-22,26-27,34,39H,10-15,17-18H2,1H3,(H,35,42)(H,36,40)/t21?,22-,26?,27?,32?/m1/s1
InChIKeyPKMMTNXVTFVONQ-QKPAVJNYSA-N
XLogP2.64
TPSA134.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.57
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(4-hydroxy-2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide
CID 20656265
(4R)-1-(3-aminoadamantane-1-carbonyl)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(2-oxobicyclo[2.2.2]octane-1-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide;(4R)-N-[1-[(2-chlorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-[3-(methylcarbamoyl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide;(4R)-4-hydroxy-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)pyrrolidine-2-carboxamide
CID 158986441
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 10346757
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-carboxamide
CID 22942293
N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650442
(2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 34469461
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135370373
tert-butyl (2S,4R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10482345
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 175721295
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide (CID 59955397) is (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1Br)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)C12CCC(CC1)NC2=O.
What is the InChIKey of (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PKMMTNXVTFVONQ-QKPAVJNYSA-N. The full InChI is InChI=1S/C32H36BrN5O5/c1-37(17-19-6-2-4-8-24(19)33)29(41)26(14-20-16-34-25-9-5-3-7-23(20)25)36-28(40)27-15-22(39)18-38(27)31(43)32-12-10-21(11-13-32)35-30(32)42/h2-9,16,21-22,26-27,34,39H,10-15,17-18H2,1H3,(H,35,42)(H,36,40)/t21?,22-,26?,27?,32?/m1/s1.
What are the key properties of (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide?
(4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 650.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[1-[(2-bromophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxy-1-(3-oxo-2-azabicyclo[2.2.2]octane-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59955397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).