[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid

C36H52N6O8S — CID 87263589

IUPAC[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCN(C(=O)O)C(C)(C)C)NC(=O)CONC(=O)NCc1ccncc1
InChIInChI=1S/C36H52N6O8S/c1-7-48-33(49-8-2)25(3)41(22-27-24-51-30-15-10-9-13-28(27)30)32(44)29(14-11-12-20-42(35(46)47)36(4,5)6)39-31(43)23-50-40-34(45)38-21-26-16-18-37-19-17-26/h9-10,13,15-19,24-25,29,33H,7-8,11-12,14,20-23H2,1-6H3,(H,39,43)(H,46,47)(H2,38,40,45)/t25-,29-/m0/s1
InChIKeyXVZQVRCNCMRMEC-SVEHJYQDSA-N
MW728.91 g/mol
LogP5.28
Rot. Bonds20

About [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid

[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid (PubChem CID 87263589) has the molecular formula C36H52N6O8S and a molecular weight of 728.91 g/mol. Its IUPAC name is [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid
PubChem CID87263589
Molecular FormulaC36H52N6O8S
Molecular Weight728.91 g/mol
Exact Mass728.36
IUPAC Name[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCN(C(=O)O)C(C)(C)C)NC(=O)CONC(=O)NCc1ccncc1
InChIInChI=1S/C36H52N6O8S/c1-7-48-33(49-8-2)25(3)41(22-27-24-51-30-15-10-9-13-28(27)30)32(44)29(14-11-12-20-42(35(46)47)36(4,5)6)39-31(43)23-50-40-34(45)38-21-26-16-18-37-19-17-26/h9-10,13,15-19,24-25,29,33H,7-8,11-12,14,20-23H2,1-6H3,(H,39,43)(H,46,47)(H2,38,40,45)/t25-,29-/m0/s1
InChIKeyXVZQVRCNCMRMEC-SVEHJYQDSA-N
XLogP5.28
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.91
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 87263410
[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 67088542
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 86652617
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 87259615
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
CID 86652621
tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088630
tert-butyl-[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088316
tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate
CID 67088457
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075559
(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
CID 87259742
9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 131730614
tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
CID 138469491

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid?
The IUPAC name of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid (CID 87263589) is [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCN(C(=O)O)C(C)(C)C)NC(=O)CONC(=O)NCc1ccncc1.
What is the InChIKey of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid?
The InChIKey is XVZQVRCNCMRMEC-SVEHJYQDSA-N. The full InChI is InChI=1S/C36H52N6O8S/c1-7-48-33(49-8-2)25(3)41(22-27-24-51-30-15-10-9-13-28(27)30)32(44)29(14-11-12-20-42(35(46)47)36(4,5)6)39-31(43)23-50-40-34(45)38-21-26-16-18-37-19-17-26/h9-10,13,15-19,24-25,29,33H,7-8,11-12,14,20-23H2,1-6H3,(H,39,43)(H,46,47)(H2,38,40,45)/t25-,29-/m0/s1.
What are the key properties of [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid?
[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid has a molecular weight of 728.91 g/mol, XLogP of 5.28, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-6-oxo-5-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]hexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87263589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).