(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C40H51N3O9S — CID 123154635

About (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 123154635) has the molecular formula C40H51N3O9S and a molecular weight of 749.93 g/mol. Its IUPAC name is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 123154635
• Molecular Formula: C40H51N3O9S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.33
• IUPAC Name: (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-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](C1CCCCC1)CC(=O)OCCCCCc1cc(OC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51N3O9S/c1-3-27-22-40(27,39(47)42-53(48,49)29-13-14-29)23-34(44)33-20-28-24-43(33)38(46)31(26-11-7-4-8-12-26)21-36(45)51-17-9-5-6-10-25-18-32-30(35(19-25)50-2)15-16-41-37(32)52-28/h3,15-16,18-19,26-29,31,33H,1,4-14,17,20-24H2,2H3,(H,42,47)/t27-,28-,31+,33+,40-/m1/s1
• InChIKey: VHIMUNIIJRDAGS-QXURCLOISA-N
• XLogP: 5.21
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 123154635) is (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-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](C1CCCCC1)CC(=O)OCCCCCc1cc(OC)c3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is VHIMUNIIJRDAGS-QXURCLOISA-N. The full InChI is InChI=1S/C40H51N3O9S/c1-3-27-22-40(27,39(47)42-53(48,49)29-13-14-29)23-34(44)33-20-28-24-43(33)38(46)31(26-11-7-4-8-12-26)21-36(45)51-17-9-5-6-10-25-18-32-30(35(19-25)50-2)15-16-41-37(32)52-28/h3,15-16,18-19,26-29,31,33H,1,4-14,17,20-24H2,2H3,(H,42,47)/t27-,28-,31+,33+,40-/m1/s1.

What are the key properties of (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 749.93 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[2-[(3R,5S,8S)-8-cyclohexyl-19-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 123154635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).