tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate

C38H42N10O12 — CID 46887537

IUPACtert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[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/C38H42N10O12/c1-37(2,3)59-35(51)39-11-7-9-19-29-45-25(15-55-29)33-47-24(17-57-33)32-44-22(14-54-32)28(50)42-20(10-8-12-40-36(52)60-38(4,5)6)30-46-26(16-56-30)34-48-23(18-58-34)31-43-21(13-53-31)27(49)41-19/h13-20H,7-12H2,1-6H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)/t19-,20-/m0/s1
InChIKeyMKFAWCAUPGKNII-PMACEKPBSA-N
MW830.81 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate

tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate (PubChem CID 46887537) has the molecular formula C38H42N10O12 and a molecular weight of 830.81 g/mol. Its IUPAC name is tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate
PubChem CID46887537
Molecular FormulaC38H42N10O12
Molecular Weight830.81 g/mol
Exact Mass830.30
IUPAC Nametert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[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/C38H42N10O12/c1-37(2,3)59-35(51)39-11-7-9-19-29-45-25(15-55-29)33-47-24(17-57-33)32-44-22(14-54-32)28(50)42-20(10-8-12-40-36(52)60-38(4,5)6)30-46-26(16-56-30)34-48-23(18-58-34)31-43-21(13-53-31)27(49)41-19/h13-20H,7-12H2,1-6H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)/t19-,20-/m0/s1
InChIKeyMKFAWCAUPGKNII-PMACEKPBSA-N
XLogP6.15
TPSA291.04 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.81
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate (CID 46887537) is tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate is CC(C)(C)OC(=O)NCCC[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)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate?
The InChIKey is MKFAWCAUPGKNII-PMACEKPBSA-N. The full InChI is InChI=1S/C38H42N10O12/c1-37(2,3)59-35(51)39-11-7-9-19-29-45-25(15-55-29)33-47-24(17-57-33)32-44-22(14-54-32)28(50)42-20(10-8-12-40-36(52)60-38(4,5)6)30-46-26(16-56-30)34-48-23(18-58-34)31-43-21(13-53-31)27(49)41-19/h13-20H,7-12H2,1-6H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate?
tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate has a molecular weight of 830.81 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(12S,27S)-27-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-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]propyl]carbamate is sourced from PubChem (CID 46887537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).