methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C33H45N3O7 — CID 70868572

IUPACmethyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc2)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H45N3O7/c1-31(2,3)42-29(39)35-33(7,8)26(28(38)41-9)34-27(37)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-36(25-18-19-25)30(40)43-32(4,5)6/h10-17,25-26H,18-20H2,1-9H3,(H,34,37)(H,35,39)
InChIKeyYTCGAPMJXBOKLC-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.83
Rot. Bonds9

About methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70868572) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID70868572
Molecular FormulaC33H45N3O7
Molecular Weight595.74 g/mol
Exact Mass595.33
IUPAC Namemethyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc2)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H45N3O7/c1-31(2,3)42-29(39)35-33(7,8)26(28(38)41-9)34-27(37)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-36(25-18-19-25)30(40)43-32(4,5)6/h10-17,25-26H,18-20H2,1-9H3,(H,34,37)(H,35,39)
InChIKeyYTCGAPMJXBOKLC-UHFFFAOYSA-N
XLogP5.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
CID 91172044
methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118180350
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118177981
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 143958960
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70868572) is methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)c1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc2)cc1)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is YTCGAPMJXBOKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-31(2,3)42-29(39)35-33(7,8)26(28(38)41-9)34-27(37)24-16-14-23(15-17-24)22-12-10-21(11-13-22)20-36(25-18-19-25)30(40)43-32(4,5)6/h10-17,25-26H,18-20H2,1-9H3,(H,34,37)(H,35,39).
What are the key properties of methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 595.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70868572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).