tert-butyl N-[4-[(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]butyl]carbamate

C34H35N9O10 — CID 46887497

IUPACtert-butyl N-[4-[(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]butyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C34H35N9O10/c1-16(2)24-32-42-23(15-52-32)31-41-20(14-51-31)28-37-18(10-47-28)25(44)36-17(8-6-7-9-35-33(46)53-34(3,4)5)27-39-22(12-49-27)30-40-21(13-50-30)29-38-19(11-48-29)26(45)43-24/h10-17,24H,6-9H2,1-5H3,(H,35,46)(H,36,44)(H,43,45)/t17-,24-/m0/s1
InChIKeyFPEDWBJLKWQNMY-XDHUDOTRSA-N
MW729.71 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl N-[4-[(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]butyl]carbamate

tert-butyl N-[4-[(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]butyl]carbamate (PubChem CID 46887497) has the molecular formula C34H35N9O10 and a molecular weight of 729.71 g/mol. Its IUPAC name is tert-butyl N-[4-[(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]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(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]butyl]carbamate
PubChem CID46887497
Molecular FormulaC34H35N9O10
Molecular Weight729.71 g/mol
Exact Mass729.25
IUPAC Nametert-butyl N-[4-[(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]butyl]carbamate
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C34H35N9O10/c1-16(2)24-32-42-23(15-52-32)31-41-20(14-51-31)28-37-18(10-47-28)25(44)36-17(8-6-7-9-35-33(46)53-34(3,4)5)27-39-22(12-49-27)30-40-21(13-50-30)29-38-19(11-48-29)26(45)43-24/h10-17,24H,6-9H2,1-5H3,(H,35,46)(H,36,44)(H,43,45)/t17-,24-/m0/s1
InChIKeyFPEDWBJLKWQNMY-XDHUDOTRSA-N
XLogP5.89
TPSA252.71 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 55.89
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-[4-[(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]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(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]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(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]butyl]carbamate (CID 46887497) is tert-butyl N-[4-[(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]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(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]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(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]butyl]carbamate is CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of tert-butyl N-[4-[(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]butyl]carbamate?
The InChIKey is FPEDWBJLKWQNMY-XDHUDOTRSA-N. The full InChI is InChI=1S/C34H35N9O10/c1-16(2)24-32-42-23(15-52-32)31-41-20(14-51-31)28-37-18(10-47-28)25(44)36-17(8-6-7-9-35-33(46)53-34(3,4)5)27-39-22(12-49-27)30-40-21(13-50-30)29-38-19(11-48-29)26(45)43-24/h10-17,24H,6-9H2,1-5H3,(H,35,46)(H,36,44)(H,43,45)/t17-,24-/m0/s1.
What are the key properties of tert-butyl N-[4-[(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]butyl]carbamate?
tert-butyl N-[4-[(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]butyl]carbamate has a molecular weight of 729.71 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(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]butyl]carbamate is sourced from PubChem (CID 46887497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).