(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 72706945

IUPAC(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[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
InChIInChI=1S/C39H52N6O9S/c1-7-23-19-39(23,36(48)44-55(50,51)25-14-15-25)43-33(46)31-21(2)30-20-45(31)35(47)32(38(3,4)5)42-37(49)54-29-17-22(29)11-9-8-10-12-27-34(53-30)41-28-18-24(52-6)13-16-26(28)40-27/h7,13,16,18,21-23,25,29-32H,1,8-12,14-15,17,19-20H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t21-,22-,23-,29-,30+,31+,32-,39-/m1/s1
InChIKeyDKZFRAOXKBQIJB-XMQTXMPSSA-N
MW780.94 g/mol
LogP3.55
Rot. Bonds7

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 72706945) has the molecular formula C39H52N6O9S and a molecular weight of 780.94 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 CID72706945
Molecular FormulaC39H52N6O9S
Molecular Weight780.94 g/mol
Exact Mass780.35
IUPAC Name(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[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
InChIInChI=1S/C39H52N6O9S/c1-7-23-19-39(23,36(48)44-55(50,51)25-14-15-25)43-33(46)31-21(2)30-20-45(31)35(47)32(38(3,4)5)42-37(49)54-29-17-22(29)11-9-8-10-12-27-34(53-30)41-28-18-24(52-6)13-16-26(28)40-27/h7,13,16,18,21-23,25,29-32H,1,8-12,14-15,17,19-20H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t21-,22-,23-,29-,30+,31+,32-,39-/m1/s1
InChIKeyDKZFRAOXKBQIJB-XMQTXMPSSA-N
XLogP3.55
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.94
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 72706945) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 DKZFRAOXKBQIJB-XMQTXMPSSA-N. The full InChI is InChI=1S/C39H52N6O9S/c1-7-23-19-39(23,36(48)44-55(50,51)25-14-15-25)43-33(46)31-21(2)30-20-45(31)35(47)32(38(3,4)5)42-37(49)54-29-17-22(29)11-9-8-10-12-27-34(53-30)41-28-18-24(52-6)13-16-26(28)40-27/h7,13,16,18,21-23,25,29-32H,1,8-12,14-15,17,19-20H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t21-,22-,23-,29-,30+,31+,32-,39-/m1/s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 780.94 g/mol, XLogP of 3.55, 7 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,28S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-28-methyl-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 72706945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).