tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate

C36H38N10O12 — CID 46887536

IUPACtert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C36H38N10O12/c1-35(2,3)57-33(49)37-9-7-17-27-43-23(13-53-27)31-45-22(15-55-31)30-42-20(12-52-30)26(48)40-18(8-10-38-34(50)58-36(4,5)6)28-44-24(14-54-28)32-46-21(16-56-32)29-41-19(11-51-29)25(47)39-17/h11-18H,7-10H2,1-6H3,(H,37,49)(H,38,50)(H,39,47)(H,40,48)/t17-,18-/m0/s1
InChIKeyVZRYHKZXGDIAOZ-ROUUACIJSA-N
MW802.76 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate

tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate (PubChem CID 46887536) has the molecular formula C36H38N10O12 and a molecular weight of 802.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate
PubChem CID46887536
Molecular FormulaC36H38N10O12
Molecular Weight802.76 g/mol
Exact Mass802.27
IUPAC Nametert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C36H38N10O12/c1-35(2,3)57-33(49)37-9-7-17-27-43-23(13-53-27)31-45-22(15-55-31)30-42-20(12-52-30)26(48)40-18(8-10-38-34(50)58-36(4,5)6)28-44-24(14-54-28)32-46-21(16-56-32)29-41-19(11-51-29)25(47)39-17/h11-18H,7-10H2,1-6H3,(H,37,49)(H,38,50)(H,39,47)(H,40,48)/t17-,18-/m0/s1
InChIKeyVZRYHKZXGDIAOZ-ROUUACIJSA-N
XLogP5.37
TPSA291.04 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.76
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate (CID 46887536) is tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate?
The InChIKey is VZRYHKZXGDIAOZ-ROUUACIJSA-N. The full InChI is InChI=1S/C36H38N10O12/c1-35(2,3)57-33(49)37-9-7-17-27-43-23(13-53-27)31-45-22(15-55-31)30-42-20(12-52-30)26(48)40-18(8-10-38-34(50)58-36(4,5)6)28-44-24(14-54-28)32-46-21(16-56-32)29-41-19(11-51-29)25(47)39-17/h11-18H,7-10H2,1-6H3,(H,37,49)(H,38,50)(H,39,47)(H,40,48)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate?
tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate has a molecular weight of 802.76 g/mol, XLogP of 5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(12S,27S)-27-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-10,25-dioxo-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]ethyl]carbamate is sourced from PubChem (CID 46887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).