trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C51H72N4O11S2 — CID 147675080

About trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 147675080) has the molecular formula C51H72N4O11S2 and a molecular weight of 981.29 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 147675080
• Molecular Formula: C51H72N4O11S2
• Molecular Weight: 981.29 g/mol
• Exact Mass: 980.46
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-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)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(C(C)C)ccc3c1OCCCN1CCS(=O)(=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C51H72N4O11S2/c1-8-35-29-51(35,48(59)53-68(62,63)50(7)17-18-50)30-42(56)41-27-36-31-55(41)47(58)39(49(4,5)6)28-44(57)66-43-26-34(43)13-10-9-11-14-38-45(64-22-12-19-54-20-23-67(60,61)24-21-54)37-16-15-33(32(2)3)25-40(37)52-46(38)65-36/h8,15-16,25,32,34-36,39,41,43H,1,9-14,17-24,26-31H2,2-7H3,(H,53,59)/t34-,35-,36-,39-,41+,43-,51-/m1/s1
• InChIKey: GNZUPDJCYHHBQO-LTKOGORDSA-N
• XLogP: 6.46
• TPSA: 195.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.29
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 147675080) is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-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)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(C(C)C)ccc3c1OCCCN1CCS(=O)(=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is GNZUPDJCYHHBQO-LTKOGORDSA-N. The full InChI is InChI=1S/C51H72N4O11S2/c1-8-35-29-51(35,48(59)53-68(62,63)50(7)17-18-50)30-42(56)41-27-36-31-55(41)47(58)39(49(4,5)6)28-44(57)66-43-26-34(43)13-10-9-11-14-38-45(64-22-12-19-54-20-23-67(60,61)24-21-54)37-16-15-33(32(2)3)25-40(37)52-46(38)65-36/h8,15-16,25,32,34-36,39,41,43H,1,9-14,17-24,26-31H2,2-7H3,(H,53,59)/t34-,35-,36-,39-,41+,43-,51-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 981.29 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S)-24-tert-butyl-11-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-22,25-dioxo-7-propan-2-yl-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 147675080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).