trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium

C26H40N3O10S+ — CID 169316355

IUPACtrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C26H39N3O10S/c1-26(2,17-38-21(33)9-8-20(32)37-14-13-29(3,4)5)24-25(36)28-11-10-19(31)27-12-15-40-23(35)16-18(30)6-7-22(34)39-24/h8-9,24H,6-7,10-17H2,1-5H3,(H-,27,28,31,36)/p+1/b9-8+/t24-/m0/s1
InChIKeyYMLNAJKSWPFNGD-KDLSMAQYSA-O
MW586.68 g/mol
LogP-0.09
Rot. Bonds8

About trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium

trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium (PubChem CID 169316355) has the molecular formula C26H40N3O10S+ and a molecular weight of 586.68 g/mol. Its IUPAC name is trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
PubChem CID169316355
Molecular FormulaC26H40N3O10S+
Molecular Weight586.68 g/mol
Exact Mass586.24
IUPAC Nametrimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium
SMILESCC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C26H39N3O10S/c1-26(2,17-38-21(33)9-8-20(32)37-14-13-29(3,4)5)24-25(36)28-11-10-19(31)27-12-15-40-23(35)16-18(30)6-7-22(34)39-24/h8-9,24H,6-7,10-17H2,1-5H3,(H-,27,28,31,36)/p+1/b9-8+/t24-/m0/s1
InChIKeyYMLNAJKSWPFNGD-KDLSMAQYSA-O
XLogP-0.09
TPSA171.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium (CID 169316355) is trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium is CC(C)(COC(=O)/C=C/C(=O)OCC[N+](C)(C)C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
The InChIKey is YMLNAJKSWPFNGD-KDLSMAQYSA-O. The full InChI is InChI=1S/C26H39N3O10S/c1-26(2,17-38-21(33)9-8-20(32)37-14-13-29(3,4)5)24-25(36)28-11-10-19(31)27-12-15-40-23(35)16-18(30)6-7-22(34)39-24/h8-9,24H,6-7,10-17H2,1-5H3,(H-,27,28,31,36)/p+1/b9-8+/t24-/m0/s1.
What are the key properties of trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium?
trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium has a molecular weight of 586.68 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-4-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propoxy]-4-oxobut-2-enoyl]oxyethyl]azanium is sourced from PubChem (CID 169316355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).