tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C48H51N3O9 — CID 139212134

IUPACtert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCOc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C48H51N3O9/c1-48(2,3)60-44(53)24-23-42(50-47(55)59-29-41-39-17-11-9-15-37(39)38-16-10-12-18-40(38)41)46(54)51-45(33-25-35(56-4)27-36(26-33)57-5)32-19-21-34(22-20-32)58-30-43(52)49-28-31-13-7-6-8-14-31/h6-22,25-27,41-42,45H,23-24,28-30H2,1-5H3,(H,49,52)(H,50,55)(H,51,54)/t42-,45?/m0/s1
InChIKeyUCPQFXZSONSMCZ-JTSIUGJESA-N
MW813.95 g/mol
LogP7.63
Rot. Bonds17

About tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 139212134) has the molecular formula C48H51N3O9 and a molecular weight of 813.95 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID139212134
Molecular FormulaC48H51N3O9
Molecular Weight813.95 g/mol
Exact Mass813.36
IUPAC Nametert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCOc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C48H51N3O9/c1-48(2,3)60-44(53)24-23-42(50-47(55)59-29-41-39-17-11-9-15-37(39)38-16-10-12-18-40(38)41)46(54)51-45(33-25-35(56-4)27-36(26-33)57-5)32-19-21-34(22-20-32)58-30-43(52)49-28-31-13-7-6-8-14-31/h6-22,25-27,41-42,45H,23-24,28-30H2,1-5H3,(H,49,52)(H,50,55)(H,51,54)/t42-,45?/m0/s1
InChIKeyUCPQFXZSONSMCZ-JTSIUGJESA-N
XLogP7.63
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.95
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate with MolForge

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Related Compounds

(S)-4-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-2-(4-carboxymethoxy-phenyl)-ethylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-butyric acid benzyl ester
CID 9810983
N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-L-glutamine
CID 14442897
Rink-Amide-Am-resin
CID 139246664
ethyl 5-[4-[[N-[N-[(9-fluorenyl)methoxycarbonyl]-L-leucyl]-N-[3,3,3-trifluoro-1(RS)-(dimethoxymethyl)propyl]amino]methyl]-3,5-dimethoxyphenoxy]valerate
CID 22942077
ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
CID 54032124
ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-[(2S)-4,4,4-trifluoro-1,1-dimethoxybutan-2-yl]amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
CID 70171057
ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
CID 139939184
tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 169300125
tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 169300132
tert-butyl (3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 169300155
tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 169300207
4-(2,4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxyacetyl-benzhydrylamine
CID 129688333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 139212134) is tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is COc1cc(OC)cc(C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is UCPQFXZSONSMCZ-JTSIUGJESA-N. The full InChI is InChI=1S/C48H51N3O9/c1-48(2,3)60-44(53)24-23-42(50-47(55)59-29-41-39-17-11-9-15-37(39)38-16-10-12-18-40(38)41)46(54)51-45(33-25-35(56-4)27-36(26-33)57-5)32-19-21-34(22-20-32)58-30-43(52)49-28-31-13-7-6-8-14-31/h6-22,25-27,41-42,45H,23-24,28-30H2,1-5H3,(H,49,52)(H,50,55)(H,51,54)/t42-,45?/m0/s1.
What are the key properties of tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 813.95 g/mol, XLogP of 7.63, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 139212134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).