(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide

C22H22IN5O8 — CID 59114201

IUPAC(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
SMILESNC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1
InChIInChI=1S/C22H22IN5O8/c23-15-9-12(28(34)35)8-14-19(15)36-6-5-16(20(24)31)26-18(30)10-25-22(33)17(27-21(14)32)7-11-1-3-13(29)4-2-11/h1-4,8-9,16-17,29H,5-7,10H2,(H2,24,31)(H,25,33)(H,26,30)(H,27,32)/t16-,17-/m0/s1
InChIKeyRJZATCFHMQNDOK-IRXDYDNUSA-N
MW611.35 g/mol
LogP0.11
Rot. Bonds4

About (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide

(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide (PubChem CID 59114201) has the molecular formula C22H22IN5O8 and a molecular weight of 611.35 g/mol. Its IUPAC name is (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
PubChem CID59114201
Molecular FormulaC22H22IN5O8
Molecular Weight611.35 g/mol
Exact Mass611.05
IUPAC Name(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
SMILESNC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1
InChIInChI=1S/C22H22IN5O8/c23-15-9-12(28(34)35)8-14-19(15)36-6-5-16(20(24)31)26-18(30)10-25-22(33)17(27-21(14)32)7-11-1-3-13(29)4-2-11/h1-4,8-9,16-17,29H,5-7,10H2,(H2,24,31)(H,25,33)(H,26,30)(H,27,32)/t16-,17-/m0/s1
InChIKeyRJZATCFHMQNDOK-IRXDYDNUSA-N
XLogP0.11
TPSA202.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.35
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?
The IUPAC name of (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide (CID 59114201) is (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide.
What is the SMILES notation for (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?
The canonical SMILES for (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide is NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1.
What is the InChIKey of (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?
The InChIKey is RJZATCFHMQNDOK-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H22IN5O8/c23-15-9-12(28(34)35)8-14-19(15)36-6-5-16(20(24)31)26-18(30)10-25-22(33)17(27-21(14)32)7-11-1-3-13(29)4-2-11/h1-4,8-9,16-17,29H,5-7,10H2,(H2,24,31)(H,25,33)(H,26,30)(H,27,32)/t16-,17-/m0/s1.
What are the key properties of (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?
(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide has a molecular weight of 611.35 g/mol, XLogP of 0.11, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide is sourced from PubChem (CID 59114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).