methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate

C23H33BrN2O5 — CID 138964555

IUPACmethyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(CBr)cc2C1
InChIInChI=1S/C23H33BrN2O5/c1-14(2)9-18(19(27)30-6)25-20(28)23(26-21(29)31-22(3,4)5)11-16-8-7-15(13-24)10-17(16)12-23/h7-8,10,14,18H,9,11-13H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyKSKWQWSYNAWIAG-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.65
Rot. Bonds7

About methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate

methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 138964555) has the molecular formula C23H33BrN2O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate
PubChem CID138964555
Molecular FormulaC23H33BrN2O5
Molecular Weight497.43 g/mol
Exact Mass496.16
IUPAC Namemethyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(CBr)cc2C1
InChIInChI=1S/C23H33BrN2O5/c1-14(2)9-18(19(27)30-6)25-20(28)23(26-21(29)31-22(3,4)5)11-16-8-7-15(13-24)10-17(16)12-23/h7-8,10,14,18H,9,11-13H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyKSKWQWSYNAWIAG-UHFFFAOYSA-N
XLogP3.65
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate
CID 142647172
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
methyl (2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[[(2S)-4-methyl-2-[[(1S,2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoyl]amino]-2-propan-2-ylcyclohexanecarbonyl]amino]pentanoate
CID 177452192
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
methyl 4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]pentanoate
CID 103388232
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate (CID 138964555) is methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1(NC(=O)OC(C)(C)C)Cc2ccc(CBr)cc2C1.
What is the InChIKey of methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is KSKWQWSYNAWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O5/c1-14(2)9-18(19(27)30-6)25-20(28)23(26-21(29)31-22(3,4)5)11-16-8-7-15(13-24)10-17(16)12-23/h7-8,10,14,18H,9,11-13H2,1-6H3,(H,25,28)(H,26,29).
What are the key properties of methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 497.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 138964555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).