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

C38H51N3O9S — CID 123277922

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

(1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 123277922) has the molecular formula C38H51N3O9S and a molecular weight of 725.90 g/mol. Its IUPAC name is (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 123277922
• Molecular Formula: C38H51N3O9S
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.33
• IUPAC Name: (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H51N3O9S/c1-6-25-20-38(25,36(45)40-51(46,47)27-11-12-27)21-31(42)30-18-26-22-41(30)35(44)29(37(2,3)4)19-33(43)49-15-9-7-8-10-24-16-28-23(17-32(24)48-5)13-14-39-34(28)50-26/h13-14,16-17,25-27,29-30H,6-12,15,18-22H2,1-5H3,(H,40,45)/t25-,26-,29-,30+,38-/m1/s1
• InChIKey: TZFYWVPRUJKVHG-JNGUCGKTSA-N
• XLogP: 4.90
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 123277922) is (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

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

The canonical SMILES for (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is TZFYWVPRUJKVHG-JNGUCGKTSA-N. The full InChI is InChI=1S/C38H51N3O9S/c1-6-25-20-38(25,36(45)40-51(46,47)27-11-12-27)21-31(42)30-18-26-22-41(30)35(44)29(37(2,3)4)19-33(43)49-15-9-7-8-10-24-16-28-23(17-32(24)48-5)13-14-39-34(28)50-26/h13-14,16-17,25-27,29-30H,6-12,15,18-22H2,1-5H3,(H,40,45)/t25-,26-,29-,30+,38-/m1/s1.

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

(1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 725.90 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 123277922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).