(1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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

C30H36N4O6S2 — CID 90321329

IUPAC(1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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)C1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)NCC(=O)O2
InChIInChI=1S/C30H36N4O6S2/c1-18(2)27-30(39)33-24-17-42-41-13-6-5-11-21(15-25(35)34-27)40-26(36)16-31-28(37)23(32-29(24)38)14-20-10-7-9-19-8-3-4-12-22(19)20/h3-5,7-12,18,21,23-24,27H,6,13-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/b11-5+/t21-,23+,24-,27?/m1/s1
InChIKeyIQKOKBCGYSCUAD-WYCHOMTHSA-N
MW612.77 g/mol
LogP2.27
Rot. Bonds3

About (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 90321329) has the molecular formula C30H36N4O6S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 CID90321329
Molecular FormulaC30H36N4O6S2
Molecular Weight612.77 g/mol
Exact Mass612.21
IUPAC Name(1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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)C1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)NCC(=O)O2
InChIInChI=1S/C30H36N4O6S2/c1-18(2)27-30(39)33-24-17-42-41-13-6-5-11-21(15-25(35)34-27)40-26(36)16-31-28(37)23(32-29(24)38)14-20-10-7-9-19-8-3-4-12-22(19)20/h3-5,7-12,18,21,23-24,27H,6,13-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/b11-5+/t21-,23+,24-,27?/m1/s1
InChIKeyIQKOKBCGYSCUAD-WYCHOMTHSA-N
XLogP2.27
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 52.27
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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 90321329) is (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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)C1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)NCC(=O)O2.
What is the InChIKey of (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 IQKOKBCGYSCUAD-WYCHOMTHSA-N. The full InChI is InChI=1S/C30H36N4O6S2/c1-18(2)27-30(39)33-24-17-42-41-13-6-5-11-21(15-25(35)34-27)40-26(36)16-31-28(37)23(32-29(24)38)14-20-10-7-9-19-8-3-4-12-22(19)20/h3-5,7-12,18,21,23-24,27H,6,13-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/b11-5+/t21-,23+,24-,27?/m1/s1.
What are the key properties of (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 612.77 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 90321329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).