methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C21H30BrN3O4 — CID 130401995

IUPACmethyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)NN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H30BrN3O4/c1-13(2)25(24-21(28)29-4)20(27)18-8-6-5-7-17(18)19(26)23-14(3)15-9-11-16(22)12-10-15/h9-14,17-18H,5-8H2,1-4H3,(H,23,26)(H,24,28)/t14-,17-,18+/m0/s1
InChIKeyDHJKQQUBKLZLCG-JCGIZDLHSA-N
MW468.39 g/mol
LogP3.94
Rot. Bonds5

About methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401995) has the molecular formula C21H30BrN3O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
PubChem CID130401995
Molecular FormulaC21H30BrN3O4
Molecular Weight468.39 g/mol
Exact Mass467.14
IUPAC Namemethyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)NN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H30BrN3O4/c1-13(2)25(24-21(28)29-4)20(27)18-8-6-5-7-17(18)19(26)23-14(3)15-9-11-16(22)12-10-15/h9-14,17-18H,5-8H2,1-4H3,(H,23,26)(H,24,28)/t14-,17-,18+/m0/s1
InChIKeyDHJKQQUBKLZLCG-JCGIZDLHSA-N
XLogP3.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The IUPAC name of methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130401995) is methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.
What is the SMILES notation for methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The canonical SMILES for methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)NN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The InChIKey is DHJKQQUBKLZLCG-JCGIZDLHSA-N. The full InChI is InChI=1S/C21H30BrN3O4/c1-13(2)25(24-21(28)29-4)20(27)18-8-6-5-7-17(18)19(26)23-14(3)15-9-11-16(22)12-10-15/h9-14,17-18H,5-8H2,1-4H3,(H,23,26)(H,24,28)/t14-,17-,18+/m0/s1.
What are the key properties of methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 468.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(1R,2S)-2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).