tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate

C41H53N3O5S — CID 67088457

IUPACtert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H53N3O5S/c1-7-47-39(48-8-2)28(3)44(26-29-27-50-37-23-14-13-17-30(29)37)38(45)36(22-15-16-24-42-40(46)49-41(4,5)6)43-25-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h9-14,17-21,23,27-28,35-36,39,43H,7-8,15-16,22,24-26H2,1-6H3,(H,42,46)/t28-,36-/m0/s1
InChIKeyMWSYUEBROBOHOE-GOOPYHEFSA-N
MW699.96 g/mol
LogP8.48
Rot. Bonds17

About tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate (PubChem CID 67088457) has the molecular formula C41H53N3O5S and a molecular weight of 699.96 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate
PubChem CID67088457
Molecular FormulaC41H53N3O5S
Molecular Weight699.96 g/mol
Exact Mass699.37
IUPAC Nametert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H53N3O5S/c1-7-47-39(48-8-2)28(3)44(26-29-27-50-37-23-14-13-17-30(29)37)38(45)36(22-15-16-24-42-40(46)49-41(4,5)6)43-25-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h9-14,17-21,23,27-28,35-36,39,43H,7-8,15-16,22,24-26H2,1-6H3,(H,42,46)/t28-,36-/m0/s1
InChIKeyMWSYUEBROBOHOE-GOOPYHEFSA-N
XLogP8.48
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.96
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
CID 138469491
[(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
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
[(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
4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid
CID 87687294
tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
CID 67088336
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-N'-tritylbutanediamide
CID 86652621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate?
The InChIKey is MWSYUEBROBOHOE-GOOPYHEFSA-N. The full InChI is InChI=1S/C41H53N3O5S/c1-7-47-39(48-8-2)28(3)44(26-29-27-50-37-23-14-13-17-30(29)37)38(45)36(22-15-16-24-42-40(46)49-41(4,5)6)43-25-35-33-20-11-9-18-31(33)32-19-10-12-21-34(32)35/h9-14,17-21,23,27-28,35-36,39,43H,7-8,15-16,22,24-26H2,1-6H3,(H,42,46)/t28-,36-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate has a molecular weight of 699.96 g/mol, XLogP of 8.48, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 67088457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).