tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate

C33H33N9O10 — CID 46887496

IUPACtert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C33H33N9O10/c1-15(2)23-31-41-22(14-51-31)30-40-19(13-50-30)27-36-17(9-46-27)24(43)35-16(7-6-8-34-32(45)52-33(3,4)5)26-38-21(11-48-26)29-39-20(12-49-29)28-37-18(10-47-28)25(44)42-23/h9-16,23H,6-8H2,1-5H3,(H,34,45)(H,35,43)(H,42,44)/t16-,23-/m0/s1
InChIKeyMYEGURMJGNMBER-HJPURHCSSA-N
MW715.68 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate

tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate (PubChem CID 46887496) has the molecular formula C33H33N9O10 and a molecular weight of 715.68 g/mol. Its IUPAC name is tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate
PubChem CID46887496
Molecular FormulaC33H33N9O10
Molecular Weight715.68 g/mol
Exact Mass715.24
IUPAC Nametert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C33H33N9O10/c1-15(2)23-31-41-22(14-51-31)30-40-19(13-50-30)27-36-17(9-46-27)24(43)35-16(7-6-8-34-32(45)52-33(3,4)5)26-38-21(11-48-26)29-39-20(12-49-29)28-37-18(10-47-28)25(44)42-23/h9-16,23H,6-8H2,1-5H3,(H,34,45)(H,35,43)(H,42,44)/t16-,23-/m0/s1
InChIKeyMYEGURMJGNMBER-HJPURHCSSA-N
XLogP5.50
TPSA252.71 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.68
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate (CID 46887496) is tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate is CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate?
The InChIKey is MYEGURMJGNMBER-HJPURHCSSA-N. The full InChI is InChI=1S/C33H33N9O10/c1-15(2)23-31-41-22(14-51-31)30-40-19(13-50-30)27-36-17(9-46-27)24(43)35-16(7-6-8-34-32(45)52-33(3,4)5)26-38-21(11-48-26)29-39-20(12-49-29)28-37-18(10-47-28)25(44)42-23/h9-16,23H,6-8H2,1-5H3,(H,34,45)(H,35,43)(H,42,44)/t16-,23-/m0/s1.
What are the key properties of tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate?
tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate has a molecular weight of 715.68 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(12S,27S)-10,25-dioxo-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl]carbamate is sourced from PubChem (CID 46887496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).