(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

C39H54N6O9S — CID 170131453

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (PubChem CID 170131453) has the molecular formula C39H54N6O9S and a molecular weight of 782.96 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• PubChem CID: 170131453
• Molecular Formula: C39H54N6O9S
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.37
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• SMILES: C=CC[C@@](CC)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H54N6O9S/c1-7-18-39(8-2,36(48)44-55(50,51)26-15-16-26)43-33(46)30-21-25-22-45(30)35(47)32(38(3,4)5)42-37(49)54-31-19-23(31)12-10-9-11-13-28-34(53-25)41-29-20-24(52-6)14-17-27(29)40-28/h7,14,17,20,23,25-26,30-32H,1,8-13,15-16,18-19,21-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t23-,25-,30+,31-,32-,39-/m1/s1
• InChIKey: VIGSQEFPELRJBG-CRMBVBRASA-N
• XLogP: 4.08
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (CID 170131453) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is C=CC[C@@](CC)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The InChIKey is VIGSQEFPELRJBG-CRMBVBRASA-N. The full InChI is InChI=1S/C39H54N6O9S/c1-7-18-39(8-2,36(48)44-55(50,51)26-15-16-26)43-33(46)30-21-25-22-45(30)35(47)32(38(3,4)5)42-37(49)54-31-19-23(31)12-10-9-11-13-28-34(53-25)41-29-20-24(52-6)14-17-27(29)40-28/h7,14,17,20,23,25-26,30-32H,1,8-13,15-16,18-19,21-22H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t23-,25-,30+,31-,32-,39-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide has a molecular weight of 782.96 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(3R)-3-(cyclopropylsulfonylcarbamoyl)hex-5-en-3-yl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is sourced from PubChem (CID 170131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).