tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate

C25H35N5O6S3 — CID 118613751

IUPACtert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C25H35N5O6S3/c1-24(2,3)36-23(34)26-9-8-16-21(32)35-15(7-5-6-10-37)11-18(31)27-12-19-28-17(13-38-19)20-30-25(4,14-39-20)22(33)29-16/h5,7,13,15-16,37H,6,8-12,14H2,1-4H3,(H,26,34)(H,27,31)(H,29,33)/b7-5+/t15-,16+,25+/m1/s1
InChIKeyGWEVPILGTKKVAZ-QGKFPQEJSA-N
MW597.79 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate

tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate (PubChem CID 118613751) has the molecular formula C25H35N5O6S3 and a molecular weight of 597.79 g/mol. Its IUPAC name is tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate
PubChem CID118613751
Molecular FormulaC25H35N5O6S3
Molecular Weight597.79 g/mol
Exact Mass597.17
IUPAC Nametert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C25H35N5O6S3/c1-24(2,3)36-23(34)26-9-8-16-21(32)35-15(7-5-6-10-37)11-18(31)27-12-19-28-17(13-38-19)20-30-25(4,14-39-20)22(33)29-16/h5,7,13,15-16,37H,6,8-12,14H2,1-4H3,(H,26,34)(H,27,31)(H,29,33)/b7-5+/t15-,16+,25+/m1/s1
InChIKeyGWEVPILGTKKVAZ-QGKFPQEJSA-N
XLogP2.60
TPSA148.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate (CID 118613751) is tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.
What is the InChIKey of tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate?
The InChIKey is GWEVPILGTKKVAZ-QGKFPQEJSA-N. The full InChI is InChI=1S/C25H35N5O6S3/c1-24(2,3)36-23(34)26-9-8-16-21(32)35-15(7-5-6-10-37)11-18(31)27-12-19-28-17(13-38-19)20-30-25(4,14-39-20)22(33)29-16/h5,7,13,15-16,37H,6,8-12,14H2,1-4H3,(H,26,34)(H,27,31)(H,29,33)/b7-5+/t15-,16+,25+/m1/s1.
What are the key properties of tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate?
tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate has a molecular weight of 597.79 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-8-yl]ethyl]carbamate is sourced from PubChem (CID 118613751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).