tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate

C31H44N4O8 — CID 142554446

IUPACtert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate
SMILESC=CCOC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(-c3cnn(CCCNC(=O)OC(C)(C)C)c3)ccc2O1
InChIInChI=1S/C31H44N4O8/c1-9-17-39-28(38)34-43-31(8,26(36)41-29(2,3)4)25-14-12-22-18-21(11-13-24(22)40-25)23-19-33-35(20-23)16-10-15-32-27(37)42-30(5,6)7/h9,11,13,18-20,25H,1,10,12,14-17H2,2-8H3,(H,32,37)(H,34,38)/t25-,31+/m1/s1
InChIKeyBAOZUUKRBDKRGR-NJHZRGNWSA-N
MW600.71 g/mol
LogP5.10
Rot. Bonds11

About tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate

tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate (PubChem CID 142554446) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate
PubChem CID142554446
Molecular FormulaC31H44N4O8
Molecular Weight600.71 g/mol
Exact Mass600.32
IUPAC Nametert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate
SMILESC=CCOC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(-c3cnn(CCCNC(=O)OC(C)(C)C)c3)ccc2O1
InChIInChI=1S/C31H44N4O8/c1-9-17-39-28(38)34-43-31(8,26(36)41-29(2,3)4)25-14-12-22-18-21(11-13-24(22)40-25)23-19-33-35(20-23)16-10-15-32-27(37)42-30(5,6)7/h9,11,13,18-20,25H,1,10,12,14-17H2,2-8H3,(H,32,37)(H,34,38)/t25-,31+/m1/s1
InChIKeyBAOZUUKRBDKRGR-NJHZRGNWSA-N
XLogP5.10
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate (CID 142554446) is tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate is C=CCOC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(-c3cnn(CCCNC(=O)OC(C)(C)C)c3)ccc2O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate?
The InChIKey is BAOZUUKRBDKRGR-NJHZRGNWSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-9-17-39-28(38)34-43-31(8,26(36)41-29(2,3)4)25-14-12-22-18-21(11-13-24(22)40-25)23-19-33-35(20-23)16-10-15-32-27(37)42-30(5,6)7/h9,11,13,18-20,25H,1,10,12,14-17H2,2-8H3,(H,32,37)(H,34,38)/t25-,31+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate?
tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate has a molecular weight of 600.71 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-(prop-2-enoxycarbonylamino)oxypropanoate is sourced from PubChem (CID 142554446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).