tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C30H47N3O7 — CID 11318990

IUPACtert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H47N3O7/c1-8-23(25-21-39-30(5,6)33(25)28(36)40-29(2,3)4)17-19-31-24(26(34)37-7)16-12-13-18-32-27(35)38-20-22-14-10-9-11-15-22/h8-11,14-15,23-25,31H,1,12-13,16-21H2,2-7H3,(H,32,35)/t23-,24+,25-/m1/s1
InChIKeyATWBIZLDTRDFOM-DSNGMDLFSA-N
MW561.72 g/mol
LogP4.78
Rot. Bonds14

About tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11318990) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11318990
Molecular FormulaC30H47N3O7
Molecular Weight561.72 g/mol
Exact Mass561.34
IUPAC Nametert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H47N3O7/c1-8-23(25-21-39-30(5,6)33(25)28(36)40-29(2,3)4)17-19-31-24(26(34)37-7)16-12-13-18-32-27(35)38-20-22-14-10-9-11-15-22/h8-11,14-15,23-25,31H,1,12-13,16-21H2,2-7H3,(H,32,35)/t23-,24+,25-/m1/s1
InChIKeyATWBIZLDTRDFOM-DSNGMDLFSA-N
XLogP4.78
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(3S)-5-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-1,3-oxazolidine-3-carboxylate
CID 11456426
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11397087
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 10349630
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11318990) is tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ATWBIZLDTRDFOM-DSNGMDLFSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-8-23(25-21-39-30(5,6)33(25)28(36)40-29(2,3)4)17-19-31-24(26(34)37-7)16-12-13-18-32-27(35)38-20-22-14-10-9-11-15-22/h8-11,14-15,23-25,31H,1,12-13,16-21H2,2-7H3,(H,32,35)/t23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11318990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).