trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

C43H56N4O10S — CID 159652532

About trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide

trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (PubChem CID 159652532) has the molecular formula C43H56N4O10S and a molecular weight of 821.01 g/mol. Its IUPAC name is trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide
• PubChem CID: 159652532
• Molecular Formula: C43H56N4O10S
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.37
• IUPAC Name: trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-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](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H56N4O10S/c1-3-28-23-43(28,41(52)45-58(53,54)30-18-19-30)24-34(48)33-21-29-25-47(33)39(50)31(26-11-6-7-12-26)22-37(49)57-35-16-9-14-27(35)13-5-4-8-20-46-40(51)38-32(44-42(46)56-29)15-10-17-36(38)55-2/h4,8,10,15,17,26-31,33,35H,3,5-7,9,11-14,16,18-25H2,1-2H3,(H,45,52)/b8-4+/t27-,28-,29-,31+,33+,35-,43-/m1/s1
• InChIKey: NVGMBWBGDZODSR-RYTPHWBUSA-N
• XLogP: 5.00
• TPSA: 180.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide (CID 159652532) is trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-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](C1CCCC1)CC(=O)O[C@@H]1CCC[C@H]1CC/C=C/Cn1c(nc3cccc(OC)c3c1=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

The InChIKey is NVGMBWBGDZODSR-RYTPHWBUSA-N. The full InChI is InChI=1S/C43H56N4O10S/c1-3-28-23-43(28,41(52)45-58(53,54)30-18-19-30)24-34(48)33-21-29-25-47(33)39(50)31(26-11-6-7-12-26)22-37(49)57-35-16-9-14-27(35)13-5-4-8-20-46-40(51)38-32(44-42(46)56-29)15-10-17-36(38)55-2/h4,8,10,15,17,26-31,33,35H,3,5-7,9,11-14,16,18-25H2,1-2H3,(H,45,52)/b8-4+/t27-,28-,29-,31+,33+,35-,43-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide?

trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide has a molecular weight of 821.01 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[2-[(1R,14E,18S,22R,26S,29S)-26-cyclopentyl-9-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,14-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide is sourced from PubChem (CID 159652532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).