(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C25H31N5O6S2 — CID 123538650

IUPAC(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESO=C1C[C@H]2C=CCCSSC[C@@H](NC(=O)[C@@H](Cc3ccncc3)N1)C(=O)NC(C1CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H31N5O6S2/c31-20-12-17-3-1-2-10-37-38-14-19(29-23(33)18(28-20)11-15-6-8-26-9-7-15)24(34)30-22(16-4-5-16)25(35)27-13-21(32)36-17/h1,3,6-9,16-19,22H,2,4-5,10-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/t17-,18-,19-,22?/m1/s1
InChIKeyKFLYICXFIMDNJH-BWBHUDGJSA-N
MW561.69 g/mol
LogP0.26
Rot. Bonds3

About (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 123538650) has the molecular formula C25H31N5O6S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
PubChem CID123538650
Molecular FormulaC25H31N5O6S2
Molecular Weight561.69 g/mol
Exact Mass561.17
IUPAC Name(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESO=C1C[C@H]2C=CCCSSC[C@@H](NC(=O)[C@@H](Cc3ccncc3)N1)C(=O)NC(C1CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H31N5O6S2/c31-20-12-17-3-1-2-10-37-38-14-19(29-23(33)18(28-20)11-15-6-8-26-9-7-15)24(34)30-22(16-4-5-16)25(35)27-13-21(32)36-17/h1,3,6-9,16-19,22H,2,4-5,10-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/t17-,18-,19-,22?/m1/s1
InChIKeyKFLYICXFIMDNJH-BWBHUDGJSA-N
XLogP0.26
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The IUPAC name of (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 123538650) is (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.
What is the SMILES notation for (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The canonical SMILES for (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is O=C1C[C@H]2C=CCCSSC[C@@H](NC(=O)[C@@H](Cc3ccncc3)N1)C(=O)NC(C1CC1)C(=O)NCC(=O)O2.
What is the InChIKey of (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The InChIKey is KFLYICXFIMDNJH-BWBHUDGJSA-N. The full InChI is InChI=1S/C25H31N5O6S2/c31-20-12-17-3-1-2-10-37-38-14-19(29-23(33)18(28-20)11-15-6-8-26-9-7-15)24(34)30-22(16-4-5-16)25(35)27-13-21(32)36-17/h1,3,6-9,16-19,22H,2,4-5,10-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/t17-,18-,19-,22?/m1/s1.
What are the key properties of (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 561.69 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 123538650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).