CID 153350092

C24H22IN4O8- — CID 153350092

IUPAC—
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2COCNC(=O)CN)O[I-]O3
InChIInChI=1S/C24H22IN4O8/c1-2-24(33)15-4-17-21-12(7-29(17)22(31)14(15)9-35-23(24)32)13(8-34-10-27-20(30)6-26)11-3-18-19(37-25-36-18)5-16(11)28-21/h3-5,33H,2,6-10,26H2,1H3,(H,27,30)/q-1/t24-/m0/s1
InChIKeyICYHIEPJIUBAHB-DEOSSOPVSA-N
MW621.36 g/mol
LogP-2.68
Rot. Bonds6

About CID 153350092

CID 153350092 (PubChem CID 153350092) has the molecular formula C24H22IN4O8- and a molecular weight of 621.36 g/mol.

Molecular Properties

Compound NameCID 153350092
PubChem CID153350092
Molecular FormulaC24H22IN4O8-
Molecular Weight621.36 g/mol
Exact Mass621.05
IUPAC Name—
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2COCNC(=O)CN)O[I-]O3
InChIInChI=1S/C24H22IN4O8/c1-2-24(33)15-4-17-21-12(7-29(17)22(31)14(15)9-35-23(24)32)13(8-34-10-27-20(30)6-26)11-3-18-19(37-25-36-18)5-16(11)28-21/h3-5,33H,2,6-10,26H2,1H3,(H,27,30)/q-1/t24-/m0/s1
InChIKeyICYHIEPJIUBAHB-DEOSSOPVSA-N
XLogP-2.68
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S)-4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butan-2-yl]acetamide
CID 171408148
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
2-amino-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-N-propylacetamide
CID 171407905
2-amino-N-[[(E)-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylideneamino]oxymethyl]acetamide
CID 167175163
N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-2-formamidoacetamide
CID 139571762
2-amino-N-cyclopropyl-N-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propyl]acetamide
CID 171408331
2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 174325350
(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141183
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141058
3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propanal
CID 170162046
[4-(methylamino)phenyl]methyl N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]carbamate
CID 165141093

Frequently Asked Questions

What is the IUPAC name of CID 153350092?
The IUPAC name of CID 153350092 (CID 153350092) is not available.
What is the SMILES notation for CID 153350092?
The canonical SMILES for CID 153350092 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2COCNC(=O)CN)O[I-]O3.
What is the InChIKey of CID 153350092?
The InChIKey is ICYHIEPJIUBAHB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22IN4O8/c1-2-24(33)15-4-17-21-12(7-29(17)22(31)14(15)9-35-23(24)32)13(8-34-10-27-20(30)6-26)11-3-18-19(37-25-36-18)5-16(11)28-21/h3-5,33H,2,6-10,26H2,1H3,(H,27,30)/q-1/t24-/m0/s1.
What are the key properties of CID 153350092?
CID 153350092 has a molecular weight of 621.36 g/mol, XLogP of -2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153350092 is sourced from PubChem (CID 153350092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).