(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C19H28N4O6S2 — CID 71542508

IUPAC(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2
InChIInChI=1S/C19H28N4O6S2/c1-11(2)17-19(28)22-13-10-31-30-6-4-3-5-12(7-14(24)23-17)29-16(26)9-20-15(25)8-21-18(13)27/h3,5,11-13,17H,4,6-10H2,1-2H3,(H,20,25)(H,21,27)(H,22,28)(H,23,24)/b5-3+/t12-,13-,17-/m1/s1
InChIKeyFTXPGTDKAFEPGS-XWDUBYFRSA-N
MW472.59 g/mol
LogP-0.50
Rot. Bonds1

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

(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 71542508) has the molecular formula C19H28N4O6S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (1S,10S,16E,21R)-21-propan-2-yl-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,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
PubChem CID71542508
Molecular FormulaC19H28N4O6S2
Molecular Weight472.59 g/mol
Exact Mass472.15
IUPAC Name(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2
InChIInChI=1S/C19H28N4O6S2/c1-11(2)17-19(28)22-13-10-31-30-6-4-3-5-12(7-14(24)23-17)29-16(26)9-20-15(25)8-21-18(13)27/h3,5,11-13,17H,4,6-10H2,1-2H3,(H,20,25)(H,21,27)(H,22,28)(H,23,24)/b5-3+/t12-,13-,17-/m1/s1
InChIKeyFTXPGTDKAFEPGS-XWDUBYFRSA-N
XLogP-0.50
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,16E,21R)-21-propan-2-yl-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,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 71542508) is (1S,10S,16E,21R)-21-propan-2-yl-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,16E,21R)-21-propan-2-yl-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,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2.
What is the InChIKey of (1S,10S,16E,21R)-21-propan-2-yl-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 FTXPGTDKAFEPGS-XWDUBYFRSA-N. The full InChI is InChI=1S/C19H28N4O6S2/c1-11(2)17-19(28)22-13-10-31-30-6-4-3-5-12(7-14(24)23-17)29-16(26)9-20-15(25)8-21-18(13)27/h3,5,11-13,17H,4,6-10H2,1-2H3,(H,20,25)(H,21,27)(H,22,28)(H,23,24)/b5-3+/t12-,13-,17-/m1/s1.
What are the key properties of (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
(1S,10S,16E,21R)-21-propan-2-yl-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 472.59 g/mol, XLogP of -0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,16E,21R)-21-propan-2-yl-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 71542508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).