tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate

C44H57N3O8 — CID 58484891

IUPACtert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate
SMILESC=CCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(CCC(=O)OC(C)(C)C)CCN(CC(c1ccccc1)c1ccccc1)C(=O)OCC=C
InChIInChI=1S/C44H57N3O8/c1-6-30-52-41(49)39(24-17-28-45-42(50)54-33-34-18-11-8-12-19-34)46-37(25-26-40(48)55-44(3,4)5)27-29-47(43(51)53-31-7-2)32-38(35-20-13-9-14-21-35)36-22-15-10-16-23-36/h6-16,18-23,37-39,46H,1-2,17,24-33H2,3-5H3,(H,45,50)/t37?,39-/m1/s1
InChIKeyHJKQCVTUQIJOGU-QSFIPEERSA-N
MW755.95 g/mol
LogP7.72
Rot. Bonds23

About tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate

tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate (PubChem CID 58484891) has the molecular formula C44H57N3O8 and a molecular weight of 755.95 g/mol. Its IUPAC name is tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate
PubChem CID58484891
Molecular FormulaC44H57N3O8
Molecular Weight755.95 g/mol
Exact Mass755.41
IUPAC Nametert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate
SMILESC=CCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(CCC(=O)OC(C)(C)C)CCN(CC(c1ccccc1)c1ccccc1)C(=O)OCC=C
InChIInChI=1S/C44H57N3O8/c1-6-30-52-41(49)39(24-17-28-45-42(50)54-33-34-18-11-8-12-19-34)46-37(25-26-40(48)55-44(3,4)5)27-29-47(43(51)53-31-7-2)32-38(35-20-13-9-14-21-35)36-22-15-10-16-23-36/h6-16,18-23,37-39,46H,1-2,17,24-33H2,3-5H3,(H,45,50)/t37?,39-/m1/s1
InChIKeyHJKQCVTUQIJOGU-QSFIPEERSA-N
XLogP7.72
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
CID 101273150
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
CID 145450687
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate?
The IUPAC name of tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate (CID 58484891) is tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate.
What is the SMILES notation for tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate?
The canonical SMILES for tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate is C=CCOC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(CCC(=O)OC(C)(C)C)CCN(CC(c1ccccc1)c1ccccc1)C(=O)OCC=C.
What is the InChIKey of tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate?
The InChIKey is HJKQCVTUQIJOGU-QSFIPEERSA-N. The full InChI is InChI=1S/C44H57N3O8/c1-6-30-52-41(49)39(24-17-28-45-42(50)54-33-34-18-11-8-12-19-34)46-37(25-26-40(48)55-44(3,4)5)27-29-47(43(51)53-31-7-2)32-38(35-20-13-9-14-21-35)36-22-15-10-16-23-36/h6-16,18-23,37-39,46H,1-2,17,24-33H2,3-5H3,(H,45,50)/t37?,39-/m1/s1.
What are the key properties of tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate?
tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate has a molecular weight of 755.95 g/mol, XLogP of 7.72, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2,2-diphenylethyl(prop-2-enoxycarbonyl)amino]-4-[[(2R)-1-oxo-5-(phenylmethoxycarbonylamino)-1-prop-2-enoxypentan-2-yl]amino]hexanoate is sourced from PubChem (CID 58484891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).