2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde

C28H24N4O4 — CID 162651023

IUPAC2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde
SMILESO=CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CC=O)C(=O)N21
InChIInChI=1S/C28H24N4O4/c33-11-9-21-25-17(15-5-1-3-7-19(15)29-25)13-23-27(35)32-22(10-12-34)26-18(14-24(32)28(36)31(21)23)16-6-2-4-8-20(16)30-26/h1-8,11-12,21-24,29-30H,9-10,13-14H2/t21-,22-,23-,24-/m0/s1
InChIKeyCDCDVSAXYLPSGX-ZJZGAYNASA-N
MW480.52 g/mol
LogP3.13
Rot. Bonds4

About 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde

2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde (PubChem CID 162651023) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde
PubChem CID162651023
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde
SMILESO=CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CC=O)C(=O)N21
InChIInChI=1S/C28H24N4O4/c33-11-9-21-25-17(15-5-1-3-7-19(15)29-25)13-23-27(35)32-22(10-12-34)26-18(14-24(32)28(36)31(21)23)16-6-2-4-8-20(16)30-26/h1-8,11-12,21-24,29-30H,9-10,13-14H2/t21-,22-,23-,24-/m0/s1
InChIKeyCDCDVSAXYLPSGX-ZJZGAYNASA-N
XLogP3.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde with MolForge

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Related Compounds

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CID 25061294
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
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(8R)-6-cyclopropyl-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 102281253
ethane;molecular iodine;2,5,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 158954132
(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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2-(2-phenylethyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4272056
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
(1S,15S)-12-(4-fluorophenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
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CID 10390113
6-amino-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde?
The IUPAC name of 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde (CID 162651023) is 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde is O=CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CC=O)C(=O)N21.
What is the InChIKey of 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde?
The InChIKey is CDCDVSAXYLPSGX-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H24N4O4/c33-11-9-21-25-17(15-5-1-3-7-19(15)29-25)13-23-27(35)32-22(10-12-34)26-18(14-24(32)28(36)31(21)23)16-6-2-4-8-20(16)30-26/h1-8,11-12,21-24,29-30H,9-10,13-14H2/t21-,22-,23-,24-/m0/s1.
What are the key properties of 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde?
2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde has a molecular weight of 480.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,14S,17S,28S)-2,16-dioxo-28-(2-oxoethyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaen-14-yl]acetaldehyde is sourced from PubChem (CID 162651023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).