(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

C40H43N5O8S — CID 53322739

IUPAC(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H43N5O8S/c1-2-29-22-40(29,38(48)44-54(50,51)31-13-14-31)43-35(46)33-21-30-23-45(33)37(47)34(28-19-26-9-5-6-10-27(26)20-28)42-39(49)52-17-7-3-4-8-24-11-12-25-15-16-41-36(53-30)32(25)18-24/h2,4-6,8-12,15-16,18,28-31,33-34H,1,3,7,13-14,17,19-23H2,(H,42,49)(H,43,46)(H,44,48)/b8-4-/t29-,30-,33+,34+,40-/m1/s1
InChIKeyLYEBSDRKSIMKHZ-QBIJHUAJSA-N
MW753.88 g/mol
LogP3.57
Rot. Bonds7

About (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide

(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (PubChem CID 53322739) has the molecular formula C40H43N5O8S and a molecular weight of 753.88 g/mol. Its IUPAC name is (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
PubChem CID53322739
Molecular FormulaC40H43N5O8S
Molecular Weight753.88 g/mol
Exact Mass753.28
IUPAC Name(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C40H43N5O8S/c1-2-29-22-40(29,38(48)44-54(50,51)31-13-14-31)43-35(46)33-21-30-23-45(33)37(47)34(28-19-26-9-5-6-10-27(26)20-28)42-39(49)52-17-7-3-4-8-24-11-12-25-15-16-41-36(53-30)32(25)18-24/h2,4-6,8-12,15-16,18,28-31,33-34H,1,3,7,13-14,17,19-23H2,(H,42,49)(H,43,46)(H,44,48)/b8-4-/t29-,30-,33+,34+,40-/m1/s1
InChIKeyLYEBSDRKSIMKHZ-QBIJHUAJSA-N
XLogP3.57
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.88
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide (CID 53322739) is (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
The InChIKey is LYEBSDRKSIMKHZ-QBIJHUAJSA-N. The full InChI is InChI=1S/C40H43N5O8S/c1-2-29-22-40(29,38(48)44-54(50,51)31-13-14-31)43-35(46)33-21-30-23-45(33)37(47)34(28-19-26-9-5-6-10-27(26)20-28)42-39(49)52-17-7-3-4-8-24-11-12-25-15-16-41-36(53-30)32(25)18-24/h2,4-6,8-12,15-16,18,28-31,33-34H,1,3,7,13-14,17,19-23H2,(H,42,49)(H,43,46)(H,44,48)/b8-4-/t29-,30-,33+,34+,40-/m1/s1.
What are the key properties of (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide?
(3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide has a molecular weight of 753.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-(2,3-dihydro-1H-inden-2-yl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide is sourced from PubChem (CID 53322739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).