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

C24H29BrN4O3 — CID 129107948

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1)C(C)C
InChIInChI=1S/C24H29BrN4O3/c1-14(2)21(28-24(31)32-3)23(30)29-10-4-5-20(29)22-26-13-19(27-22)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-14,20-22,26-27H,4-5,10H2,1-3H3,(H,28,31)/t20-,21-,22?/m0/s1
InChIKeyZRIPPCHSPUNRHR-LGTSYYJHSA-N
MW501.43 g/mol
LogP3.79
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129107948) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129107948
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1)C(C)C
InChIInChI=1S/C24H29BrN4O3/c1-14(2)21(28-24(31)32-3)23(30)29-10-4-5-20(29)22-26-13-19(27-22)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-14,20-22,26-27H,4-5,10H2,1-3H3,(H,28,31)/t20-,21-,22?/m0/s1
InChIKeyZRIPPCHSPUNRHR-LGTSYYJHSA-N
XLogP3.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129107948) is methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1NC=C(c2ccc3cc(Br)ccc3c2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZRIPPCHSPUNRHR-LGTSYYJHSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-14(2)21(28-24(31)32-3)23(30)29-10-4-5-20(29)22-26-13-19(27-22)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-14,20-22,26-27H,4-5,10H2,1-3H3,(H,28,31)/t20-,21-,22?/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]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 501.43 g/mol, XLogP of 3.79, 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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129107948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).