(1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C37H46N4O7S — CID 123669910

About (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123669910) has the molecular formula C37H46N4O7S and a molecular weight of 690.86 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123669910
• Molecular Formula: C37H46N4O7S
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.31
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)NCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H46N4O7S/c1-5-25-20-37(25,35(45)40-49(46,47)27-12-13-27)21-31(42)30-18-26-22-41(30)34(44)29(36(2,3)4)19-32(43)38-15-8-6-7-9-23-10-11-24-14-16-39-33(48-26)28(24)17-23/h5,7,9-11,14,16-17,25-27,29-30H,1,6,8,12-13,15,18-22H2,2-4H3,(H,38,43)(H,40,45)/b9-7-/t25-,26-,29-,30+,37-/m1/s1
• InChIKey: LQHHXDOMOOWAQE-FEJSWXJSSA-N
• XLogP: 4.32
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123669910) is (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)NCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is LQHHXDOMOOWAQE-FEJSWXJSSA-N. The full InChI is InChI=1S/C37H46N4O7S/c1-5-25-20-37(25,35(45)40-49(46,47)27-12-13-27)21-31(42)30-18-26-22-41(30)34(44)29(36(2,3)4)19-32(43)38-15-8-6-7-9-23-10-11-24-14-16-39-33(48-26)28(24)17-23/h5,7,9-11,14,16-17,25-27,29-30H,1,6,8,12-13,15,18-22H2,2-4H3,(H,38,43)(H,40,45)/b9-7-/t25-,26-,29-,30+,37-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 690.86 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123669910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).