trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H54N4O8S — CID 161305947

About trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 161305947) has the molecular formula C42H54N4O8S and a molecular weight of 774.98 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 161305947
• Molecular Formula: C42H54N4O8S
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.37
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-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](C1CCCC1)CC(=O)O[C@H]1CCC[C@@H]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H54N4O8S/c1-2-28-23-42(28,41(50)45-55(51,52)30-19-20-30)24-36(47)35-21-29-25-46(35)40(49)31(26-11-6-7-12-26)22-38(48)54-37-18-10-14-27(37)13-4-3-5-17-34-39(53-29)44-33-16-9-8-15-32(33)43-34/h2,8-9,15-16,26-31,35,37H,1,3-7,10-14,17-25H2,(H,45,50)/t27-,28+,29+,31-,35-,37-,42+/m0/s1
• InChIKey: VIGADWBWVGNNMN-RNQOUKQQSA-N
• XLogP: 5.76
• TPSA: 161.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	5.76
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 trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 161305947) is trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-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](C1CCCC1)CC(=O)O[C@H]1CCC[C@@H]1CCCCCc1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is VIGADWBWVGNNMN-RNQOUKQQSA-N. The full InChI is InChI=1S/C42H54N4O8S/c1-2-28-23-42(28,41(50)45-55(51,52)30-19-20-30)24-36(47)35-21-29-25-46(35)40(49)31(26-11-6-7-12-26)22-38(48)54-37-18-10-14-27(37)13-4-3-5-17-34-39(53-29)44-33-16-9-8-15-32(33)43-34/h2,8-9,15-16,26-31,35,37H,1,3-7,10-14,17-25H2,(H,45,50)/t27-,28+,29+,31-,35-,37-,42+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 774.98 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,18S,22S,26S,29S)-26-cyclopentyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaen-29-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161305947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).