tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C65H76ClN7O9S — CID 167625481

IUPACtert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C65H76ClN7O9S/c1-43-35-37-45(38-36-43)64(44-24-13-9-14-25-44,49-32-21-22-33-50(49)66)82-60(79)54(42-83-65(46-26-15-10-16-27-46,47-28-17-11-18-29-47)48-30-19-12-20-31-48)73-59(78)53(41-56(75)81-63(5,6)7)72-58(77)52(40-55(74)80-62(2,3)4)71-57(76)51(67)34-23-39-70-61(68)69-8/h9-22,24-33,35-38,51-54H,23,34,39-42,67H2,1-8H3,(H,71,76)(H,72,77)(H,73,78)(H3,68,69,70)/t51-,52-,53-,54-,64?/m0/s1
InChIKeyFJYLXPQJABNQLU-XCVMLZKMSA-N
MW1166.88 g/mol
LogP8.77
Rot. Bonds25

About tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 167625481) has the molecular formula C65H76ClN7O9S and a molecular weight of 1166.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID167625481
Molecular FormulaC65H76ClN7O9S
Molecular Weight1166.88 g/mol
Exact Mass1165.51
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C65H76ClN7O9S/c1-43-35-37-45(38-36-43)64(44-24-13-9-14-25-44,49-32-21-22-33-50(49)66)82-60(79)54(42-83-65(46-26-15-10-16-27-46,47-28-17-11-18-29-47)48-30-19-12-20-31-48)73-59(78)53(41-56(75)81-63(5,6)7)72-58(77)52(40-55(74)80-62(2,3)4)71-57(76)51(67)34-23-39-70-61(68)69-8/h9-22,24-33,35-38,51-54H,23,34,39-42,67H2,1-8H3,(H,71,76)(H,72,77)(H,73,78)(H3,68,69,70)/t51-,52-,53-,54-,64?/m0/s1
InChIKeyFJYLXPQJABNQLU-XCVMLZKMSA-N
XLogP8.77
TPSA242.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.88
LogP ≤ 58.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate 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 (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 129083121
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-[[(2S)-3-methyl-2-(propylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 167327446
2,6-diamino-N-[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]hexanamide
CID 171410662
tert-butyl 7-[[5-[[5-[[5-[(2-amino-3-tritylsulfanylpropanoyl)amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-2-butan-2-yl-6-methyl-4-oxooctanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,8-dioxo-8-(tritylamino)octanoyl]amino]-4-[[1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-6,9-dioxo-9-(tritylamino)nonanoate
CID 159103670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 167625481) is tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is C/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is FJYLXPQJABNQLU-XCVMLZKMSA-N. The full InChI is InChI=1S/C65H76ClN7O9S/c1-43-35-37-45(38-36-43)64(44-24-13-9-14-25-44,49-32-21-22-33-50(49)66)82-60(79)54(42-83-65(46-26-15-10-16-27-46,47-28-17-11-18-29-47)48-30-19-12-20-31-48)73-59(78)53(41-56(75)81-63(5,6)7)72-58(77)52(40-55(74)80-62(2,3)4)71-57(76)51(67)34-23-39-70-61(68)69-8/h9-22,24-33,35-38,51-54H,23,34,39-42,67H2,1-8H3,(H,71,76)(H,72,77)(H,73,78)(H3,68,69,70)/t51-,52-,53-,54-,64?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1166.88 g/mol, XLogP of 8.77, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 167625481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).