(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C34H44N4O9S — CID 157358139

About (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide

(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 157358139) has the molecular formula C34H44N4O9S and a molecular weight of 684.81 g/mol. Its IUPAC name is (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 157358139
• Molecular Formula: C34H44N4O9S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.28
• IUPAC Name: (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CC)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H44N4O9S/c1-3-23-16-34(23,31(41)36-48(44,45)25-12-13-25)17-29(39)28-15-24-19-38(28)30(40)27(4-2)35-32(42)46-14-7-5-6-9-21-10-8-11-22-18-37(20-26(21)22)33(43)47-24/h3,8,10-11,23-25,27-28H,1,4-7,9,12-20H2,2H3,(H,35,42)(H,36,41)/t23-,24-,27+,28+,34-/m1/s1
• InChIKey: NBRLQEXCBBAZQL-BSYYJXDISA-N
• XLogP: 3.10
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 157358139) is (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CC)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is NBRLQEXCBBAZQL-BSYYJXDISA-N. The full InChI is InChI=1S/C34H44N4O9S/c1-3-23-16-34(23,31(41)36-48(44,45)25-12-13-25)17-29(39)28-15-24-19-38(28)30(40)27(4-2)35-32(42)46-14-7-5-6-9-21-10-8-11-22-18-37(20-26(21)22)33(43)47-24/h3,8,10-11,23-25,27-28H,1,4-7,9,12-20H2,2H3,(H,35,42)(H,36,41)/t23-,24-,27+,28+,34-/m1/s1.

What are the key properties of (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 684.81 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(1R,20S,23S)-20-ethyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9-trien-23-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 157358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).