N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide

C30H26N8O8 — CID 58443536

IUPACN,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(CC(=O)N(C)C)/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C30H26N8O8/c1-14(2)23-30-36-21(13-46-30)29-34-18(11-44-29)26-31-16(8-41-26)6-5-15(7-22(39)38(3)4)25-33-19(10-42-25)28-35-20(12-45-28)27-32-17(9-43-27)24(40)37-23/h5-6,8-15,23H,7H2,1-4H3,(H,37,40)/b6-5+
InChIKeyMPHQPRKKQSFYHD-AATRIKPKSA-N
MW626.59 g/mol
LogP5.00
Rot. Bonds3

About N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide

N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide (PubChem CID 58443536) has the molecular formula C30H26N8O8 and a molecular weight of 626.59 g/mol. Its IUPAC name is N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide
PubChem CID58443536
Molecular FormulaC30H26N8O8
Molecular Weight626.59 g/mol
Exact Mass626.19
IUPAC NameN,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(CC(=O)N(C)C)/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C30H26N8O8/c1-14(2)23-30-36-21(13-46-30)29-34-18(11-44-29)26-31-16(8-41-26)6-5-15(7-22(39)38(3)4)25-33-19(10-42-25)28-35-20(12-45-28)27-32-17(9-43-27)24(40)37-23/h5-6,8-15,23H,7H2,1-4H3,(H,37,40)/b6-5+
InChIKeyMPHQPRKKQSFYHD-AATRIKPKSA-N
XLogP5.00
TPSA205.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide (CID 58443536) is N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide is CC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(CC(=O)N(C)C)/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide?
The InChIKey is MPHQPRKKQSFYHD-AATRIKPKSA-N. The full InChI is InChI=1S/C30H26N8O8/c1-14(2)23-30-36-21(13-46-30)29-34-18(11-44-29)26-31-16(8-41-26)6-5-15(7-22(39)38(3)4)25-33-19(10-42-25)28-35-20(12-45-28)27-32-17(9-43-27)24(40)37-23/h5-6,8-15,23H,7H2,1-4H3,(H,37,40)/b6-5+.
What are the key properties of N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide?
N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide has a molecular weight of 626.59 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(25E)-10-oxo-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[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),23,25,28(31)-tridecaen-27-yl]acetamide is sourced from PubChem (CID 58443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).