methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H29BrN4O3 — CID 129108338

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C1C[C@@H](C2NC=C(c3ccc4cc(Br)ccc4c3)N2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C25H29BrN4O3/c1-14(2)22(29-25(32)33-4)24(31)30-13-15(3)9-21(30)23-27-12-20(28-23)18-6-5-17-11-19(26)8-7-16(17)10-18/h5-8,10-12,14,21-23,27-28H,3,9,13H2,1-2,4H3,(H,29,32)/t21-,22-,23?/m0/s1
InChIKeyBSWIHAZZXIBYTR-OJSMNCEXSA-N
MW513.44 g/mol
LogP3.96
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129108338) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129108338
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C1C[C@@H](C2NC=C(c3ccc4cc(Br)ccc4c3)N2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C25H29BrN4O3/c1-14(2)22(29-25(32)33-4)24(31)30-13-15(3)9-21(30)23-27-12-20(28-23)18-6-5-17-11-19(26)8-7-16(17)10-18/h5-8,10-12,14,21-23,27-28H,3,9,13H2,1-2,4H3,(H,29,32)/t21-,22-,23?/m0/s1
InChIKeyBSWIHAZZXIBYTR-OJSMNCEXSA-N
XLogP3.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129108338) is methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1C[C@@H](C2NC=C(c3ccc4cc(Br)ccc4c3)N2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BSWIHAZZXIBYTR-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-14(2)22(29-25(32)33-4)24(31)30-13-15(3)9-21(30)23-27-12-20(28-23)18-6-5-17-11-19(26)8-7-16(17)10-18/h5-8,10-12,14,21-23,27-28H,3,9,13H2,1-2,4H3,(H,29,32)/t21-,22-,23?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 513.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).