tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate

C28H44N4O7 — CID 10370281

IUPACtert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate
SMILESCNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIInChI=1S/C28H44N4O7/c1-28(2,3)39-27(36)32-17-8-9-19-38-23(26(35)31-37)21(15-10-14-20-12-6-5-7-13-20)24(33)30-22(16-11-18-32)25(34)29-4/h5-7,12-13,21-23,37H,8-11,14-19H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)/t21-,22+,23+/m1/s1
InChIKeyPYHVMKLBOIYJOG-VJBWXMMDSA-N
MW548.68 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate

tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate (PubChem CID 10370281) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate
PubChem CID10370281
Molecular FormulaC28H44N4O7
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Nametert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate
SMILESCNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIInChI=1S/C28H44N4O7/c1-28(2,3)39-27(36)32-17-8-9-19-38-23(26(35)31-37)21(15-10-14-20-12-6-5-7-13-20)24(33)30-22(16-11-18-32)25(34)29-4/h5-7,12-13,21-23,37H,8-11,14-19H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)/t21-,22+,23+/m1/s1
InChIKeyPYHVMKLBOIYJOG-VJBWXMMDSA-N
XLogP2.56
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate?
The IUPAC name of tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate (CID 10370281) is tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate is CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1.
What is the InChIKey of tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate?
The InChIKey is PYHVMKLBOIYJOG-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-28(2,3)39-27(36)32-17-8-9-19-38-23(26(35)31-37)21(15-10-14-20-12-6-5-7-13-20)24(33)30-22(16-11-18-32)25(34)29-4/h5-7,12-13,21-23,37H,8-11,14-19H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate?
tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate is sourced from PubChem (CID 10370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).