(3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide

C40H50N6O8S — CID 42639951

About (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide

(3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide (PubChem CID 42639951) has the molecular formula C40H50N6O8S and a molecular weight of 774.94 g/mol. Its IUPAC name is (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide
• PubChem CID: 42639951
• Molecular Formula: C40H50N6O8S
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.34
• IUPAC Name: (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide
• SMILES: CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCCc1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H50N6O8S/c1-4-27-22-40(27,38(49)45-55(51,52)29-16-17-29)44-35(47)32-21-28-23-46(32)37(48)33(24(2)3)43-39(50)53-19-11-6-5-8-12-25-15-18-30-31(20-25)42-36(54-28)34(41-30)26-13-9-7-10-14-26/h7,9-10,13-15,18,20,24,27-29,32-33H,4-6,8,11-12,16-17,19,21-23H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/t27-,28-,32+,33+,40+/m1/s1
• InChIKey: GAMRNISZIBKTIR-JNSUQYLJSA-N
• XLogP: 4.41
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide?

The IUPAC name of (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide (CID 42639951) is (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide is CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCCc1ccc3nc(-c4ccccc4)c(nc3c1)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide?

The InChIKey is GAMRNISZIBKTIR-JNSUQYLJSA-N. The full InChI is InChI=1S/C40H50N6O8S/c1-4-27-22-40(27,38(49)45-55(51,52)29-16-17-29)44-35(47)32-21-28-23-46(32)37(48)33(24(2)3)43-39(50)53-19-11-6-5-8-12-25-15-18-30-31(20-25)42-36(54-28)34(41-30)26-13-9-7-10-14-26/h7,9-10,13-15,18,20,24,27-29,32-33H,4-6,8,11-12,16-17,19,21-23H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/t27-,28-,32+,33+,40+/m1/s1.

What are the key properties of (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide?

(3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide has a molecular weight of 774.94 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-23-phenyl-8-propan-2-yl-2,11-dioxa-6,9,22,24-tetrazatetracyclo[16.5.3.13,6.021,25]heptacosa-1(24),18(26),19,21(25),22-pentaene-5-carboxamide is sourced from PubChem (CID 42639951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).