trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H53N3O9S — CID 159731526

About trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159731526) has the molecular formula C42H53N3O9S and a molecular weight of 775.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159731526
• Molecular Formula: C42H53N3O9S
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.35
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-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@]1(C)C[C@H]1CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H53N3O9S/c1-3-29-21-42(29,39(49)43-55(51,52)32-16-17-32)22-36(46)35-18-31-24-45(35)38(48)33(26-11-7-8-12-26)19-37(47)54-41(2)20-30(41)15-6-4-5-10-27-13-9-14-28-23-44(25-34(27)28)40(50)53-31/h3,5,9-10,13-14,26,29-33,35H,1,4,6-8,11-12,15-25H2,2H3,(H,43,49)/b10-5-/t29-,30-,31-,33+,35+,41-,42-/m1/s1
• InChIKey: VWHZEHIQYSVFFG-UEKWHEGYSA-N
• XLogP: 5.58
• TPSA: 156.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159731526) is trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-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@]1(C)C[C@H]1CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is VWHZEHIQYSVFFG-UEKWHEGYSA-N. The full InChI is InChI=1S/C42H53N3O9S/c1-3-29-21-42(29,39(49)43-55(51,52)32-16-17-32)22-36(46)35-18-31-24-45(35)38(48)33(26-11-7-8-12-26)19-37(47)54-41(2)20-30(41)15-6-4-5-10-27-13-9-14-28-23-44(25-34(27)28)40(50)53-31/h3,5,9-10,13-14,26,29-33,35H,1,4,6-8,11-12,15-25H2,2H3,(H,43,49)/b10-5-/t29-,30-,31-,33+,35+,41-,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 775.96 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,12E,17R,19R,23S,26S)-23-cyclopentyl-19-methyl-3,21,24-trioxo-2,20-dioxa-4,25-diazapentacyclo[23.2.1.14,7.06,11.017,19]nonacosa-6,8,10,12-tetraen-26-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159731526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).