tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate

C43H69N9O10 — CID 155657060

IUPACtert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCCNCCCCNCCCNC(=O)c1ccc(n(OCCCC)c1=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CNC2=O
InChIInChI=1S/C43H69N9O10/c1-6-8-28-60-51-34-19-17-32(40(51)57)36(53)46-26-14-23-44-21-12-13-22-45-24-15-27-47-37(54)33-18-20-35(52(41(33)58)61-29-9-7-2)39(56)50-31(30-49-38(34)55)16-10-11-25-48-42(59)62-43(3,4)5/h17-20,31,44-45H,6-16,21-30H2,1-5H3,(H,46,53)(H,47,54)(H,48,59)(H,49,55)(H,50,56)/t31-/m0/s1
InChIKeyGGDQKTJHVNNBCL-HKBQPEDESA-N
MW872.08 g/mol
LogP1.90
Rot. Bonds13

About tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate

tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate (PubChem CID 155657060) has the molecular formula C43H69N9O10 and a molecular weight of 872.08 g/mol. Its IUPAC name is tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate
PubChem CID155657060
Molecular FormulaC43H69N9O10
Molecular Weight872.08 g/mol
Exact Mass871.52
IUPAC Nametert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)C(=O)NCCCNCCCCNCCCNC(=O)c1ccc(n(OCCCC)c1=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CNC2=O
InChIInChI=1S/C43H69N9O10/c1-6-8-28-60-51-34-19-17-32(40(51)57)36(53)46-26-14-23-44-21-12-13-22-45-24-15-27-47-37(54)33-18-20-35(52(41(33)58)61-29-9-7-2)39(56)50-31(30-49-38(34)55)16-10-11-25-48-42(59)62-43(3,4)5/h17-20,31,44-45H,6-16,21-30H2,1-5H3,(H,46,53)(H,47,54)(H,48,59)(H,49,55)(H,50,56)/t31-/m0/s1
InChIKeyGGDQKTJHVNNBCL-HKBQPEDESA-N
XLogP1.90
TPSA241.25 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.08
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate (CID 155657060) is tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate is CCCCOn1c2ccc(c1=O)C(=O)NCCCNCCCCNCCCNC(=O)c1ccc(n(OCCCC)c1=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)CNC2=O.
What is the InChIKey of tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate?
The InChIKey is GGDQKTJHVNNBCL-HKBQPEDESA-N. The full InChI is InChI=1S/C43H69N9O10/c1-6-8-28-60-51-34-19-17-32(40(51)57)36(53)46-26-14-23-44-21-12-13-22-45-24-15-27-47-37(54)33-18-20-35(52(41(33)58)61-29-9-7-2)39(56)50-31(30-49-38(34)55)16-10-11-25-48-42(59)62-43(3,4)5/h17-20,31,44-45H,6-16,21-30H2,1-5H3,(H,46,53)(H,47,54)(H,48,59)(H,49,55)(H,50,56)/t31-/m0/s1.
What are the key properties of tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate?
tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate has a molecular weight of 872.08 g/mol, XLogP of 1.90, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate is sourced from PubChem (CID 155657060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).