(1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C36H48N4O6 — CID 91610461

About (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 91610461) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 91610461
• Molecular Formula: C36H48N4O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.36
• IUPAC Name: (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(C)CCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)O
• InChI: InChI=1S/C36H48N4O6/c1-3-27-19-36(27,34(43)44)38-32(41)30-18-28-21-40(30)33(42)31(25-14-9-6-10-15-25)37-23(2)12-7-4-5-8-13-24-16-11-17-26-20-39(22-29(24)26)35(45)46-28/h3,8,11,13,16-17,23,25,27-28,30-31,37H,1,4-7,9-10,12,14-15,18-22H2,2H3,(H,38,41)(H,43,44)/t23?,27-,28-,30+,31+,36-/m1/s1
• InChIKey: XFHGENNIMKEYGE-FZMSLPAKSA-N
• XLogP: 4.77
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 91610461) is (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(C)CCCCC=Cc1cccc3c1CN(C3)C(=O)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is XFHGENNIMKEYGE-FZMSLPAKSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-3-27-19-36(27,34(43)44)38-32(41)30-18-28-21-40(30)33(42)31(25-14-9-6-10-15-25)37-23(2)12-7-4-5-8-13-24-16-11-17-26-20-39(22-29(24)26)35(45)46-28/h3,8,11,13,16-17,23,25,27-28,30-31,37H,1,4-7,9-10,12,14-15,18-22H2,2H3,(H,38,41)(H,43,44)/t23?,27-,28-,30+,31+,36-/m1/s1.

What are the key properties of (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 632.80 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(1R,20S,23S)-20-cyclohexyl-18-methyl-3,21-dioxo-2-oxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).