benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate

C47H45N3O6 — CID 143259961

IUPACbenzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NC2C[C@]2(CCCN)C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2c(C)cccc12
InChIInChI=1S/C47H45N3O6/c1-3-26-54-39-22-20-33-15-7-8-18-37(33)43(39)44-38-19-9-12-31(2)36(38)21-23-40(44)55-30-42(51)50-41-28-47(41,24-11-25-48)46(53)49-35-17-10-16-34(27-35)45(52)56-29-32-13-5-4-6-14-32/h3-10,12-23,27,41H,1,11,24-26,28-30,48H2,2H3,(H,49,53)(H,50,51)/t41?,47-/m0/s1
InChIKeyDEGUXQNSDPSKLV-XUWPKDRISA-N
MW747.89 g/mol
LogP8.52
Rot. Bonds16

About benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate

benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate (PubChem CID 143259961) has the molecular formula C47H45N3O6 and a molecular weight of 747.89 g/mol. Its IUPAC name is benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate
PubChem CID143259961
Molecular FormulaC47H45N3O6
Molecular Weight747.89 g/mol
Exact Mass747.33
IUPAC Namebenzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NC2C[C@]2(CCCN)C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2c(C)cccc12
InChIInChI=1S/C47H45N3O6/c1-3-26-54-39-22-20-33-15-7-8-18-37(33)43(39)44-38-19-9-12-31(2)36(38)21-23-40(44)55-30-42(51)50-41-28-47(41,24-11-25-48)46(53)49-35-17-10-16-34(27-35)45(52)56-29-32-13-5-4-6-14-32/h3-10,12-23,27,41H,1,11,24-26,28-30,48H2,2H3,(H,49,53)(H,50,51)/t41?,47-/m0/s1
InChIKeyDEGUXQNSDPSKLV-XUWPKDRISA-N
XLogP8.52
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate with MolForge

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Related Compounds

diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
CID 135985620
methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
CID 59860590
[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium
CID 58560549
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CID 163462104
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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate (CID 143259961) is benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NC2C[C@]2(CCCN)C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2c(C)cccc12.
What is the InChIKey of benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is DEGUXQNSDPSKLV-XUWPKDRISA-N. The full InChI is InChI=1S/C47H45N3O6/c1-3-26-54-39-22-20-33-15-7-8-18-37(33)43(39)44-38-19-9-12-31(2)36(38)21-23-40(44)55-30-42(51)50-41-28-47(41,24-11-25-48)46(53)49-35-17-10-16-34(27-35)45(52)56-29-32-13-5-4-6-14-32/h3-10,12-23,27,41H,1,11,24-26,28-30,48H2,2H3,(H,49,53)(H,50,51)/t41?,47-/m0/s1.
What are the key properties of benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate?
benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 747.89 g/mol, XLogP of 8.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(1S)-1-(3-aminopropyl)-2-[[2-[5-methyl-1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 143259961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).