tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate

C23H34N2O5S — CID 118320847

IUPACtert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)c2cccs2)C[C@H](NC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5S/c1-7-16(8-2)29-18-13-15(21(27)19-10-9-11-31-19)12-17(24-14(3)26)20(18)25-22(28)30-23(4,5)6/h9-11,13,16-18,20H,7-8,12H2,1-6H3,(H,24,26)(H,25,28)/t17-,18+,20+/m0/s1
InChIKeyOIUYSFRNQNFVER-NLWGTHIKSA-N
MW450.60 g/mol
LogP4.23
Rot. Bonds8

About tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 118320847) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
PubChem CID118320847
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Nametert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)c2cccs2)C[C@H](NC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O5S/c1-7-16(8-2)29-18-13-15(21(27)19-10-9-11-31-19)12-17(24-14(3)26)20(18)25-22(28)30-23(4,5)6/h9-11,13,16-18,20H,7-8,12H2,1-6H3,(H,24,26)(H,25,28)/t17-,18+,20+/m0/s1
InChIKeyOIUYSFRNQNFVER-NLWGTHIKSA-N
XLogP4.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate (CID 118320847) is tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate is CCC(CC)O[C@@H]1C=C(C(=O)c2cccs2)C[C@H](NC(C)=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is OIUYSFRNQNFVER-NLWGTHIKSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-7-16(8-2)29-18-13-15(21(27)19-10-9-11-31-19)12-17(24-14(3)26)20(18)25-22(28)30-23(4,5)6/h9-11,13,16-18,20H,7-8,12H2,1-6H3,(H,24,26)(H,25,28)/t17-,18+,20+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 450.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6S)-6-acetamido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 118320847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).