tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole

C56H78N4O12 — CID 158687967

IUPACtert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc2c(c1)OCO2)OC1CCCC1.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNOC1CCCC1.Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H38N2O6.C20H32N2O4.C8H8O2/c1-28(2,3)35-27(32)29-23(15-20-9-5-4-6-10-20)24(31)18-30(36-22-11-7-8-12-22)17-21-13-14-25-26(16-21)34-19-33-25;1-20(2,3)25-19(24)22-17(13-15-9-5-4-6-10-15)18(23)14-21-26-16-11-7-8-12-16;1-6-2-3-7-8(4-6)10-5-9-7/h4-6,9-10,13-14,16,22-24,31H,7-8,11-12,15,17-19H2,1-3H3,(H,29,32);4-6,9-10,16-18,21,23H,7-8,11-14H2,1-3H3,(H,22,24);2-4H,5H2,1H3
InChIKeyIFZCSKKISZUBIY-UHFFFAOYSA-N
MW999.26 g/mol
LogP9.26
Rot. Bonds18

About tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole

tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole (PubChem CID 158687967) has the molecular formula C56H78N4O12 and a molecular weight of 999.26 g/mol. Its IUPAC name is tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole.

Molecular Properties

Compound Nametert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole
PubChem CID158687967
Molecular FormulaC56H78N4O12
Molecular Weight999.26 g/mol
Exact Mass998.56
IUPAC Nametert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc2c(c1)OCO2)OC1CCCC1.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNOC1CCCC1.Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H38N2O6.C20H32N2O4.C8H8O2/c1-28(2,3)35-27(32)29-23(15-20-9-5-4-6-10-20)24(31)18-30(36-22-11-7-8-12-22)17-21-13-14-25-26(16-21)34-19-33-25;1-20(2,3)25-19(24)22-17(13-15-9-5-4-6-10-15)18(23)14-21-26-16-11-7-8-12-16;1-6-2-3-7-8(4-6)10-5-9-7/h4-6,9-10,13-14,16,22-24,31H,7-8,11-12,15,17-19H2,1-3H3,(H,29,32);4-6,9-10,16-18,21,23H,7-8,11-14H2,1-3H3,(H,22,24);2-4H,5H2,1H3
InChIKeyIFZCSKKISZUBIY-UHFFFAOYSA-N
XLogP9.26
TPSA187.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.26
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090690
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole?
The IUPAC name of tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole (CID 158687967) is tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole.
What is the SMILES notation for tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole?
The canonical SMILES for tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc2c(c1)OCO2)OC1CCCC1.CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNOC1CCCC1.Cc1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole?
The InChIKey is IFZCSKKISZUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6.C20H32N2O4.C8H8O2/c1-28(2,3)35-27(32)29-23(15-20-9-5-4-6-10-20)24(31)18-30(36-22-11-7-8-12-22)17-21-13-14-25-26(16-21)34-19-33-25;1-20(2,3)25-19(24)22-17(13-15-9-5-4-6-10-15)18(23)14-21-26-16-11-7-8-12-16;1-6-2-3-7-8(4-6)10-5-9-7/h4-6,9-10,13-14,16,22-24,31H,7-8,11-12,15,17-19H2,1-3H3,(H,29,32);4-6,9-10,16-18,21,23H,7-8,11-14H2,1-3H3,(H,22,24);2-4H,5H2,1H3.
What are the key properties of tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole?
tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole has a molecular weight of 999.26 g/mol, XLogP of 9.26, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole is sourced from PubChem (CID 158687967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).