(1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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

C39H52N6O9S — CID 163882672

About (1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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 163882672) has the molecular formula C39H52N6O9S and a molecular weight of 780.95 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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: 163882672
• Molecular Formula: C39H52N6O9S
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.35
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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=C)C(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/C39H52N6O9S/c1-7-22(8-2)32(35(47)44-55(50,51)26-15-16-26)42-34(46)30-20-25-21-45(30)37(48)33(39(3,4)5)43-38(49)54-31-18-23(31)12-10-9-11-13-28-36(53-25)41-29-19-24(52-6)14-17-27(29)40-28/h7-8,14,17,19,22-23,25-26,30-33H,1-2,9-13,15-16,18,20-21H2,3-6H3,(H,42,46)(H,43,49)(H,44,47)/t23-,25-,30+,31-,32?,33-/m1/s1
• InChIKey: PUPYDCONUIJRDY-OANLQPHMSA-N
• XLogP: 3.71
• 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	780.95
LogP ≤ 5	3.71
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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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 163882672) is (1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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=C)C(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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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 PUPYDCONUIJRDY-OANLQPHMSA-N. The full InChI is InChI=1S/C39H52N6O9S/c1-7-22(8-2)32(35(47)44-55(50,51)26-15-16-26)42-34(46)30-20-25-21-45(30)37(48)33(39(3,4)5)43-38(49)54-31-18-23(31)12-10-9-11-13-28-36(53-25)41-29-19-24(52-6)14-17-27(29)40-28/h7-8,14,17,19,22-23,25-26,30-33H,1-2,9-13,15-16,18,20-21H2,3-6H3,(H,42,46)(H,43,49)(H,44,47)/t23-,25-,30+,31-,32?,33-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-N-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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 780.95 g/mol, XLogP of 3.71, 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-[1-(cyclopropylsulfonylamino)-3-ethenyl-1-oxopent-4-en-2-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 163882672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).