tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate

C32H37N5O6 — CID 56955192

IUPACtert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIInChI=1S/C32H37N5O6/c1-32(2,3)43-31(40)33-11-13-35-12-10-20(16-35)36-17-27(38)37-24(30(36)39)15-22-21-6-4-5-7-23(21)34-28(22)29(37)19-8-9-25-26(14-19)42-18-41-25/h4-9,14,20,24,29,34H,10-13,15-18H2,1-3H3,(H,33,40)/t20-,24-,29-/m1/s1
InChIKeyBERHFSZICXPHDW-ZMKXSNQSSA-N
MW587.68 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 56955192) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID56955192
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Nametert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIInChI=1S/C32H37N5O6/c1-32(2,3)43-31(40)33-11-13-35-12-10-20(16-35)36-17-27(38)37-24(30(36)39)15-22-21-6-4-5-7-23(21)34-28(22)29(37)19-8-9-25-26(14-19)42-18-41-25/h4-9,14,20,24,29,34H,10-13,15-18H2,1-3H3,(H,33,40)/t20-,24-,29-/m1/s1
InChIKeyBERHFSZICXPHDW-ZMKXSNQSSA-N
XLogP3.18
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 56955192) is tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1.
What is the InChIKey of tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is BERHFSZICXPHDW-ZMKXSNQSSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-32(2,3)43-31(40)33-11-13-35-12-10-20(16-35)36-17-27(38)37-24(30(36)39)15-22-21-6-4-5-7-23(21)34-28(22)29(37)19-8-9-25-26(14-19)42-18-41-25/h4-9,14,20,24,29,34H,10-13,15-18H2,1-3H3,(H,33,40)/t20-,24-,29-/m1/s1.
What are the key properties of tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 56955192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).