(3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide

C35H45N5O9S — CID 130348061

About (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide

(3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide (PubChem CID 130348061) has the molecular formula C35H45N5O9S and a molecular weight of 711.84 g/mol. Its IUPAC name is (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide.

Molecular Properties

• Compound Name: (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide
• PubChem CID: 130348061
• Molecular Formula: C35H45N5O9S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.29
• IUPAC Name: (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide
• SMILES: C=Cc1ccccc1N1C/C=C/CCCOC(=O)N[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C)OC1=O
• InChI: InChI=1S/C35H45N5O9S/c1-5-23-13-9-10-14-27(23)39-17-11-7-8-12-18-48-33(44)36-29(22(3)4)31(42)40-21-25(49-34(39)45)19-28(40)30(41)37-35(20-24(35)6-2)32(43)38-50(46,47)26-15-16-26/h5-7,9-11,13-14,22,24-26,28-29H,1-2,8,12,15-21H2,3-4H3,(H,36,44)(H,37,41)(H,38,43)/b11-7+/t24-,25-,28+,29+,35-/m1/s1
• InChIKey: WWEQGQULCMHQTL-FBDDECTCSA-N
• XLogP: 3.01
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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 (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide?

The IUPAC name of (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide (CID 130348061) is (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide.

What is the SMILES notation for (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide?

The canonical SMILES for (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide is C=Cc1ccccc1N1C/C=C/CCCOC(=O)N[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C)OC1=O.

What is the InChIKey of (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide?

The InChIKey is WWEQGQULCMHQTL-FBDDECTCSA-N. The full InChI is InChI=1S/C35H45N5O9S/c1-5-23-13-9-10-14-27(23)39-17-11-7-8-12-18-48-33(44)36-29(22(3)4)31(42)40-21-25(49-34(39)45)19-28(40)30(41)37-35(20-24(35)6-2)32(43)38-50(46,47)26-15-16-26/h5-7,9-11,13-14,22,24-26,28-29H,1-2,8,12,15-21H2,3-4H3,(H,36,44)(H,37,41)(H,38,43)/b11-7+/t24-,25-,28+,29+,35-/m1/s1.

What are the key properties of (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide?

(3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide has a molecular weight of 711.84 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10E,16R,18S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-13-(2-ethenylphenyl)-2,5,14-trioxo-3-propan-2-yl-6,15-dioxa-1,4,13-triazabicyclo[14.2.1]nonadec-10-ene-18-carboxamide is sourced from PubChem (CID 130348061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).