carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide

C32H39N5O5 — CID 160996172

About carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide

carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide (PubChem CID 160996172) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
• PubChem CID: 160996172
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide
• SMILES: O=C=O.[H]/N=C(\C)CCCC[C@@H]1NC(=O)C(NC(C)=O)Cc2ccc3[nH]c4ccc(cc4c3c2)CC=CC[C@@H](C)NC1=O
• InChI: InChI=1S/C31H39N5O3.CO2/c1-19(32)8-4-7-11-28-30(38)33-20(2)9-5-6-10-22-12-14-26-24(16-22)25-17-23(13-15-27(25)35-26)18-29(31(39)36-28)34-21(3)37;2-1-3/h5-6,12-17,20,28-29,32,35H,4,7-11,18H2,1-3H3,(H,33,38)(H,34,37)(H,36,39);/b6-5?,32-19+;/t20-,28+,29?;/m1./s1
• InChIKey: TVGUEVIWSGVAKB-BXSSQWRCSA-N
• XLogP: 3.88
• TPSA: 161.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The IUPAC name of carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide (CID 160996172) is carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide.

What is the SMILES notation for carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The canonical SMILES for carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide is O=C=O.[H]/N=C(\C)CCCC[C@@H]1NC(=O)C(NC(C)=O)Cc2ccc3[nH]c4ccc(cc4c3c2)CC=CC[C@@H](C)NC1=O.

What is the InChIKey of carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

The InChIKey is TVGUEVIWSGVAKB-BXSSQWRCSA-N. The full InChI is InChI=1S/C31H39N5O3.CO2/c1-19(32)8-4-7-11-28-30(38)33-20(2)9-5-6-10-22-12-14-26-24(16-22)25-17-23(13-15-27(25)35-26)18-29(31(39)36-28)34-21(3)37;2-1-3/h5-6,12-17,20,28-29,32,35H,4,7-11,18H2,1-3H3,(H,33,38)(H,34,37)(H,36,39);/b6-5?,32-19+;/t20-,28+,29?;/m1./s1.

What are the key properties of carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide?

carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide has a molecular weight of 573.69 g/mol, XLogP of 3.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[(11S,14R)-11-(5-iminohexyl)-14-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaen-8-yl]acetamide is sourced from PubChem (CID 160996172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).