amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate

C24H27N3O6S — CID 140666803

IUPACamino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate
SMILESNOC(=O)C1COC/C=C\CC(=O)N2CCCC2COc2cccc(c2)-c2csc(c2)C(=O)N1
InChIInChI=1S/C24H27N3O6S/c25-33-24(30)20-14-31-10-2-1-8-22(28)27-9-4-6-18(27)13-32-19-7-3-5-16(11-19)17-12-21(34-15-17)23(29)26-20/h1-3,5,7,11-12,15,18,20H,4,6,8-10,13-14,25H2,(H,26,29)/b2-1-
InChIKeySZSCPJALDVYJBY-UPHRSURJSA-N
MW485.56 g/mol
LogP2.28
Rot. Bonds1

About amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate

amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate (PubChem CID 140666803) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate.

Molecular Properties

Compound Nameamino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate
PubChem CID140666803
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Nameamino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate
SMILESNOC(=O)C1COC/C=C\CC(=O)N2CCCC2COc2cccc(c2)-c2csc(c2)C(=O)N1
InChIInChI=1S/C24H27N3O6S/c25-33-24(30)20-14-31-10-2-1-8-22(28)27-9-4-6-18(27)13-32-19-7-3-5-16(11-19)17-12-21(34-15-17)23(29)26-20/h1-3,5,7,11-12,15,18,20H,4,6,8-10,13-14,25H2,(H,26,29)/b2-1-
InChIKeySZSCPJALDVYJBY-UPHRSURJSA-N
XLogP2.28
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate with MolForge

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Related Compounds

20-oxa-9,14-diazatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaene-8,13-dione
CID 123157395
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
10-ethenyl-14-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 123757288
(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666853
3-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 140753552
N-(5-oxo-1,2,3,6,12,12a-hexahydropyrrolo[2,1-c][1,4]benzoxazocin-8-yl)acetamide
CID 142192933
(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076995
11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone
CID 102160781
(7S)-1'-(4-chloro-3-piperidin-1-ylbenzoyl)spiro[9,16-dioxa-3-azatricyclo[15.3.1.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071189
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol
CID 67536912
2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
CID 167758086

Frequently Asked Questions

What is the IUPAC name of amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate?
The IUPAC name of amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate (CID 140666803) is amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate.
What is the SMILES notation for amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate?
The canonical SMILES for amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate is NOC(=O)C1COC/C=C\CC(=O)N2CCCC2COc2cccc(c2)-c2csc(c2)C(=O)N1.
What is the InChIKey of amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate?
The InChIKey is SZSCPJALDVYJBY-UPHRSURJSA-N. The full InChI is InChI=1S/C24H27N3O6S/c25-33-24(30)20-14-31-10-2-1-8-22(28)27-9-4-6-18(27)13-32-19-7-3-5-16(11-19)17-12-21(34-15-17)23(29)26-20/h1-3,5,7,11-12,15,18,20H,4,6,8-10,13-14,25H2,(H,26,29)/b2-1-.
What are the key properties of amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate?
amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate is sourced from PubChem (CID 140666803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).