(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C28H34N4O4S3 — CID 56680201

IUPAC(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C28H34N4O4S3/c1-17(2)23-26(34)36-19(11-7-8-12-37)14-22(33)29-20(13-18-9-5-4-6-10-18)24-30-21(15-38-24)25-32-28(3,16-39-25)27(35)31-23/h4-7,9-11,15,17,19-20,23,37H,8,12-14,16H2,1-3H3,(H,29,33)(H,31,35)/b11-7+/t19-,20-,23-,28+/m1/s1
InChIKeyVVLPNRUWLOIZLM-YKIDBYDMSA-N
MW586.81 g/mol
LogP4.13
Rot. Bonds6

About (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 56680201) has the molecular formula C28H34N4O4S3 and a molecular weight of 586.81 g/mol. Its IUPAC name is (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID56680201
Molecular FormulaC28H34N4O4S3
Molecular Weight586.81 g/mol
Exact Mass586.17
IUPAC Name(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C28H34N4O4S3/c1-17(2)23-26(34)36-19(11-7-8-12-37)14-22(33)29-20(13-18-9-5-4-6-10-18)24-30-21(15-38-24)25-32-28(3,16-39-25)27(35)31-23/h4-7,9-11,15,17,19-20,23,37H,8,12-14,16H2,1-3H3,(H,29,33)(H,31,35)/b11-7+/t19-,20-,23-,28+/m1/s1
InChIKeyVVLPNRUWLOIZLM-YKIDBYDMSA-N
XLogP4.13
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.81
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 56680201) is (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.
What is the SMILES notation for (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](/C=C/CCS)OC1=O.
What is the InChIKey of (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is VVLPNRUWLOIZLM-YKIDBYDMSA-N. The full InChI is InChI=1S/C28H34N4O4S3/c1-17(2)23-26(34)36-19(11-7-8-12-37)14-22(33)29-20(13-18-9-5-4-6-10-18)24-30-21(15-38-24)25-32-28(3,16-39-25)27(35)31-23/h4-7,9-11,15,17,19-20,23,37H,8,12-14,16H2,1-3H3,(H,29,33)(H,31,35)/b11-7+/t19-,20-,23-,28+/m1/s1.
What are the key properties of (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 586.81 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,11S,15R)-15-benzyl-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 56680201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).