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

C36H51N3O7 — CID 11456426

IUPACtert-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
SMILESC=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N3O7/c1-7-29(31-26-45-36(5,6)39(31)34(42)46-35(2,3)4)21-23-37-30(32(40)43-24-27-16-10-8-11-17-27)20-14-15-22-38-33(41)44-25-28-18-12-9-13-19-28/h7-13,16-19,29-31,37H,1,14-15,20-26H2,2-6H3,(H,38,41)/t29-,30+,31-/m1/s1
InChIKeyIPECVIPYPGQVQK-MJSOWUPRSA-N
MW637.82 g/mol
LogP6.35
Rot. Bonds16

About 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

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 (PubChem CID 11456426) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11456426
Molecular FormulaC36H51N3O7
Molecular Weight637.82 g/mol
Exact Mass637.37
IUPAC Nametert-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
SMILESC=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N3O7/c1-7-29(31-26-45-36(5,6)39(31)34(42)46-35(2,3)4)21-23-37-30(32(40)43-24-27-16-10-8-11-17-27)20-14-15-22-38-33(41)44-25-28-18-12-9-13-19-28/h7-13,16-19,29-31,37H,1,14-15,20-26H2,2-6H3,(H,38,41)/t29-,30+,31-/m1/s1
InChIKeyIPECVIPYPGQVQK-MJSOWUPRSA-N
XLogP6.35
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 56.35
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'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
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
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
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4S)-4-[2,2-difluoro-3-hydroxy-4-(phenylmethoxycarbonylamino)butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11248124
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](CCN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IPECVIPYPGQVQK-MJSOWUPRSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-7-29(31-26-45-36(5,6)39(31)34(42)46-35(2,3)4)21-23-37-30(32(40)43-24-27-16-10-8-11-17-27)20-14-15-22-38-33(41)44-25-28-18-12-9-13-19-28/h7-13,16-19,29-31,37H,1,14-15,20-26H2,2-6H3,(H,38,41)/t29-,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 637.82 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11456426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).