methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate

C26H31BrN4O3 — CID 163577946

IUPACmethyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate
SMILESCOC(=O)NC1(C(=O)N2[C@H](CN/C=C(\N)c3ccc4cc(Br)ccc4c3)C[C@H]3C[C@H]32)CC1(C)C
InChIInChI=1S/C26H31BrN4O3/c1-25(2)14-26(25,30-24(33)34-3)23(32)31-20(10-18-11-22(18)31)12-29-13-21(28)17-5-4-16-9-19(27)7-6-15(16)8-17/h4-9,13,18,20,22,29H,10-12,14,28H2,1-3H3,(H,30,33)/b21-13-/t18-,20-,22+,26?/m0/s1
InChIKeyGFCZZJMUXHVCEB-NUSBHXFWSA-N
MW527.46 g/mol
LogP3.96
Rot. Bonds6

About methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate

methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate (PubChem CID 163577946) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate
PubChem CID163577946
Molecular FormulaC26H31BrN4O3
Molecular Weight527.46 g/mol
Exact Mass526.16
IUPAC Namemethyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate
SMILESCOC(=O)NC1(C(=O)N2[C@H](CN/C=C(\N)c3ccc4cc(Br)ccc4c3)C[C@H]3C[C@H]32)CC1(C)C
InChIInChI=1S/C26H31BrN4O3/c1-25(2)14-26(25,30-24(33)34-3)23(32)31-20(10-18-11-22(18)31)12-29-13-21(28)17-5-4-16-9-19(27)7-6-15(16)8-17/h4-9,13,18,20,22,29H,10-12,14,28H2,1-3H3,(H,30,33)/b21-13-/t18-,20-,22+,26?/m0/s1
InChIKeyGFCZZJMUXHVCEB-NUSBHXFWSA-N
XLogP3.96
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate?
The IUPAC name of methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate (CID 163577946) is methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate.
What is the SMILES notation for methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate?
The canonical SMILES for methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate is COC(=O)NC1(C(=O)N2[C@H](CN/C=C(\N)c3ccc4cc(Br)ccc4c3)C[C@H]3C[C@H]32)CC1(C)C.
What is the InChIKey of methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate?
The InChIKey is GFCZZJMUXHVCEB-NUSBHXFWSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-25(2)14-26(25,30-24(33)34-3)23(32)31-20(10-18-11-22(18)31)12-29-13-21(28)17-5-4-16-9-19(27)7-6-15(16)8-17/h4-9,13,18,20,22,29H,10-12,14,28H2,1-3H3,(H,30,33)/b21-13-/t18-,20-,22+,26?/m0/s1.
What are the key properties of methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate?
methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate has a molecular weight of 527.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(1R,3S,5R)-3-[[[(Z)-2-amino-2-(6-bromonaphthalen-2-yl)ethenyl]amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-2,2-dimethylcyclopropyl]carbamate is sourced from PubChem (CID 163577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).