tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate

C33H36N2O11 — CID 159617013

IUPACtert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36N2O11/c1-32(2,3)45-30(41)34(15-7-9-19-11-13-21-23(17-19)27(38)43-25(21)36)29(40)35(31(42)46-33(4,5)6)16-8-10-20-12-14-22-24(18-20)28(39)44-26(22)37/h11-14,17-18H,7-10,15-16H2,1-6H3
InChIKeyMNKFBHGYHBPXEJ-UHFFFAOYSA-N
MW636.65 g/mol
LogP5.47
Rot. Bonds8

About tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate

tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate (PubChem CID 159617013) has the molecular formula C33H36N2O11 and a molecular weight of 636.65 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate
PubChem CID159617013
Molecular FormulaC33H36N2O11
Molecular Weight636.65 g/mol
Exact Mass636.23
IUPAC Nametert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36N2O11/c1-32(2,3)45-30(41)34(15-7-9-19-11-13-21-23(17-19)27(38)43-25(21)36)29(40)35(31(42)46-33(4,5)6)16-8-10-20-12-14-22-24(18-20)28(39)44-26(22)37/h11-14,17-18H,7-10,15-16H2,1-6H3
InChIKeyMNKFBHGYHBPXEJ-UHFFFAOYSA-N
XLogP5.47
TPSA162.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
tert-butyl N-carbamoyl-N-(2-naphthalen-2-ylethyl)carbamate
CID 142626450
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-benzofuran-1,3-dione
CID 137483304
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 118973547
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
CID 70074986
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate (CID 159617013) is tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate is CC(C)(C)OC(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)N(CCCc1ccc2c(c1)C(=O)OC2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate?
The InChIKey is MNKFBHGYHBPXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O11/c1-32(2,3)45-30(41)34(15-7-9-19-11-13-21-23(17-19)27(38)43-25(21)36)29(40)35(31(42)46-33(4,5)6)16-8-10-20-12-14-22-24(18-20)28(39)44-26(22)37/h11-14,17-18H,7-10,15-16H2,1-6H3.
What are the key properties of tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate?
tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate has a molecular weight of 636.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl]-N-[3-(1,3-dioxo-2-benzofuran-5-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]carbamate is sourced from PubChem (CID 159617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).