tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate

C37H50N2O10 — CID 10919506

IUPACtert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cc(c1)C(=O)OCCCCCCCCOC(=O)c1cc(N)cc(c1)C(=O)OCCCCCCCCOC2=O
InChIInChI=1S/C37H50N2O10/c1-37(2,3)49-36(44)39-31-24-28-21-29(25-31)35(43)48-19-15-11-7-5-9-13-17-46-33(41)27-20-26(22-30(38)23-27)32(40)45-16-12-8-4-6-10-14-18-47-34(28)42/h20-25H,4-19,38H2,1-3H3,(H,39,44)
InChIKeyVTDHDAPUIIVTCN-UHFFFAOYSA-N
MW682.81 g/mol
LogP7.64
Rot. Bonds1

About tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate

tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate (PubChem CID 10919506) has the molecular formula C37H50N2O10 and a molecular weight of 682.81 g/mol. Its IUPAC name is tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate
PubChem CID10919506
Molecular FormulaC37H50N2O10
Molecular Weight682.81 g/mol
Exact Mass682.35
IUPAC Nametert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cc(c1)C(=O)OCCCCCCCCOC(=O)c1cc(N)cc(c1)C(=O)OCCCCCCCCOC2=O
InChIInChI=1S/C37H50N2O10/c1-37(2,3)49-36(44)39-31-24-28-21-29(25-31)35(43)48-19-15-11-7-5-9-13-17-46-33(41)27-20-26(22-30(38)23-27)32(40)45-16-12-8-4-6-10-14-18-47-34(28)42/h20-25H,4-19,38H2,1-3H3,(H,39,44)
InChIKeyVTDHDAPUIIVTCN-UHFFFAOYSA-N
XLogP7.64
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate?
The IUPAC name of tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate (CID 10919506) is tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate.
What is the SMILES notation for tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate?
The canonical SMILES for tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate is CC(C)(C)OC(=O)Nc1cc2cc(c1)C(=O)OCCCCCCCCOC(=O)c1cc(N)cc(c1)C(=O)OCCCCCCCCOC2=O.
What is the InChIKey of tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate?
The InChIKey is VTDHDAPUIIVTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O10/c1-37(2,3)49-36(44)39-31-24-28-21-29(25-31)35(43)48-19-15-11-7-5-9-13-17-46-33(41)27-20-26(22-30(38)23-27)32(40)45-16-12-8-4-6-10-14-18-47-34(28)42/h20-25H,4-19,38H2,1-3H3,(H,39,44).
What are the key properties of tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate?
tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate has a molecular weight of 682.81 g/mol, XLogP of 7.64, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(33-amino-2,13,19,30-tetraoxo-3,12,20,29-tetraoxatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaen-16-yl)carbamate is sourced from PubChem (CID 10919506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).