N-[2-[(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]ethyl]acetamide

C29H25N9O9 — CID 46887531

IUPACN-[2-[(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]ethyl]acetamide
SMILESCC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C29H25N9O9/c1-12(2)21-29-37-20(11-47-29)28-36-17(10-46-28)25-32-15(6-42-25)22(40)31-14(4-5-30-13(3)39)24-34-19(8-44-24)27-35-18(9-45-27)26-33-16(7-43-26)23(41)38-21/h6-12,14,21H,4-5H2,1-3H3,(H,30,39)(H,31,40)(H,38,41)/t14-,21-/m0/s1
InChIKeyBRICNTZWFSYTKZ-QKKBWIMNSA-N
MW643.57 g/mol
LogP3.72
Rot. Bonds4

About N-[2-[(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]ethyl]acetamide

N-[2-[(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]ethyl]acetamide (PubChem CID 46887531) has the molecular formula C29H25N9O9 and a molecular weight of 643.57 g/mol. Its IUPAC name is N-[2-[(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]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(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]ethyl]acetamide
PubChem CID46887531
Molecular FormulaC29H25N9O9
Molecular Weight643.57 g/mol
Exact Mass643.18
IUPAC NameN-[2-[(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]ethyl]acetamide
SMILESCC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C29H25N9O9/c1-12(2)21-29-37-20(11-47-29)28-36-17(10-46-28)25-32-15(6-42-25)22(40)31-14(4-5-30-13(3)39)24-34-19(8-44-24)27-35-18(9-45-27)26-33-16(7-43-26)23(41)38-21/h6-12,14,21H,4-5H2,1-3H3,(H,30,39)(H,31,40)(H,38,41)/t14-,21-/m0/s1
InChIKeyBRICNTZWFSYTKZ-QKKBWIMNSA-N
XLogP3.72
TPSA243.48 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[2-[(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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(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]ethyl]acetamide?
The IUPAC name of N-[2-[(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]ethyl]acetamide (CID 46887531) is N-[2-[(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]ethyl]acetamide.
What is the SMILES notation for N-[2-[(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]ethyl]acetamide?
The canonical SMILES for N-[2-[(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]ethyl]acetamide is CC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of N-[2-[(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]ethyl]acetamide?
The InChIKey is BRICNTZWFSYTKZ-QKKBWIMNSA-N. The full InChI is InChI=1S/C29H25N9O9/c1-12(2)21-29-37-20(11-47-29)28-36-17(10-46-28)25-32-15(6-42-25)22(40)31-14(4-5-30-13(3)39)24-34-19(8-44-24)27-35-18(9-45-27)26-33-16(7-43-26)23(41)38-21/h6-12,14,21H,4-5H2,1-3H3,(H,30,39)(H,31,40)(H,38,41)/t14-,21-/m0/s1.
What are the key properties of N-[2-[(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]ethyl]acetamide?
N-[2-[(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]ethyl]acetamide has a molecular weight of 643.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(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]ethyl]acetamide is sourced from PubChem (CID 46887531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).