N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide

C30H26N10O10 — CID 46887541

IUPACN-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide
SMILESCC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(C)=O)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C30H26N10O10/c1-13(41)31-5-3-15-25-37-21(9-47-25)29-39-20(11-49-29)28-36-18(8-46-28)24(44)34-16(4-6-32-14(2)42)26-38-22(10-48-26)30-40-19(12-50-30)27-35-17(7-45-27)23(43)33-15/h7-12,15-16H,3-6H2,1-2H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)/t15-,16-/m0/s1
InChIKeyQSFFYVUQLRILDG-HOTGVXAUSA-N
MW686.60 g/mol
LogP2.59
Rot. Bonds6

About N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide

N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide (PubChem CID 46887541) has the molecular formula C30H26N10O10 and a molecular weight of 686.60 g/mol. Its IUPAC name is N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide.

Molecular Properties

Compound NameN-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide
PubChem CID46887541
Molecular FormulaC30H26N10O10
Molecular Weight686.60 g/mol
Exact Mass686.18
IUPAC NameN-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide
SMILESCC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(C)=O)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C30H26N10O10/c1-13(41)31-5-3-15-25-37-21(9-47-25)29-39-20(11-49-29)28-36-18(8-46-28)24(44)34-16(4-6-32-14(2)42)26-38-22(10-48-26)30-40-19(12-50-30)27-35-17(7-45-27)23(43)33-15/h7-12,15-16H,3-6H2,1-2H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)/t15-,16-/m0/s1
InChIKeyQSFFYVUQLRILDG-HOTGVXAUSA-N
XLogP2.59
TPSA272.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.60
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide?
The IUPAC name of N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide (CID 46887541) is N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide.
What is the SMILES notation for N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide?
The canonical SMILES for N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide is CC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(C)=O)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide?
The InChIKey is QSFFYVUQLRILDG-HOTGVXAUSA-N. The full InChI is InChI=1S/C30H26N10O10/c1-13(41)31-5-3-15-25-37-21(9-47-25)29-39-20(11-49-29)28-36-18(8-46-28)24(44)34-16(4-6-32-14(2)42)26-38-22(10-48-26)30-40-19(12-50-30)27-35-17(7-45-27)23(43)33-15/h7-12,15-16H,3-6H2,1-2H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)/t15-,16-/m0/s1.
What are the key properties of N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide?
N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide has a molecular weight of 686.60 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(12S,27S)-27-(2-acetamidoethyl)-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]acetamide is sourced from PubChem (CID 46887541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).