(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide

C44H55N5O10S — CID 25254129

IUPAC(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(OC)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H55N5O10S/c1-6-27-22-44(27,41(52)48-60(54,55)30-14-15-30)47-38(50)35-20-29-23-49(35)40(51)37(25-10-7-8-11-25)46-42(53)58-24-43(2,3)17-9-12-26-18-33-32(21-36(26)57-5)31-16-13-28(56-4)19-34(31)45-39(33)59-29/h6,13,16,18-19,21,25,27,29-30,35,37H,1,7-12,14-15,17,20,22-24H2,2-5H3,(H,46,53)(H,47,50)(H,48,52)/t27-,29-,35+,37+,44-/m1/s1
InChIKeyYMMJTTUZZDQNQS-CFRJFOFMSA-N
MW846.02 g/mol
LogP5.07
Rot. Bonds9

About (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide

(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide (PubChem CID 25254129) has the molecular formula C44H55N5O10S and a molecular weight of 846.02 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
PubChem CID25254129
Molecular FormulaC44H55N5O10S
Molecular Weight846.02 g/mol
Exact Mass845.37
IUPAC Name(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(OC)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C44H55N5O10S/c1-6-27-22-44(27,41(52)48-60(54,55)30-14-15-30)47-38(50)35-20-29-23-49(35)40(51)37(25-10-7-8-11-25)46-42(53)58-24-43(2,3)17-9-12-26-18-33-32(21-36(26)57-5)31-16-13-28(56-4)19-34(31)45-39(33)59-29/h6,13,16,18-19,21,25,27,29-30,35,37H,1,7-12,14-15,17,20,22-24H2,2-5H3,(H,46,53)(H,47,50)(H,48,52)/t27-,29-,35+,37+,44-/m1/s1
InChIKeyYMMJTTUZZDQNQS-CFRJFOFMSA-N
XLogP5.07
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.02
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The IUPAC name of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide (CID 25254129) is (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nc4cc(OC)ccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
The InChIKey is YMMJTTUZZDQNQS-CFRJFOFMSA-N. The full InChI is InChI=1S/C44H55N5O10S/c1-6-27-22-44(27,41(52)48-60(54,55)30-14-15-30)47-38(50)35-20-29-23-49(35)40(51)37(25-10-7-8-11-25)46-42(53)58-24-43(2,3)17-9-12-26-18-33-32(21-36(26)57-5)31-16-13-28(56-4)19-34(31)45-39(33)59-29/h6,13,16,18-19,21,25,27,29-30,35,37H,1,7-12,14-15,17,20,22-24H2,2-5H3,(H,46,53)(H,47,50)(H,48,52)/t27-,29-,35+,37+,44-/m1/s1.
What are the key properties of (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide?
(3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide has a molecular weight of 846.02 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18,24-dimethoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,27-triazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(28),17(29),18,20,22,24,26-heptaene-5-carboxamide is sourced from PubChem (CID 25254129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).