tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

C62H62N2O4 — CID 10509959

IUPACtert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCC1[C@@H](Cc2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C1(c2ccccc2)c2ccccc2-c2ccccc21)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C62H62N2O4/c1-59(2,3)67-57(65)54(63-61(44-26-12-8-13-27-44)50-34-20-16-30-46(50)47-31-17-21-35-51(47)61)38-39-55-43(40-42-24-10-7-11-25-42)41-56(58(66)68-60(4,5)6)64(55)62(45-28-14-9-15-29-45)52-36-22-18-32-48(52)49-33-19-23-37-53(49)62/h7-37,43,54-56,63H,38-41H2,1-6H3/t43-,54-,55?,56-/m0/s1
InChIKeyIGVKXZFLIGIATM-ZFAJXECQSA-N
MW899.19 g/mol
LogP12.65
Rot. Bonds12

About tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (PubChem CID 10509959) has the molecular formula C62H62N2O4 and a molecular weight of 899.19 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
PubChem CID10509959
Molecular FormulaC62H62N2O4
Molecular Weight899.19 g/mol
Exact Mass898.47
IUPAC Nametert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCC1[C@@H](Cc2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C1(c2ccccc2)c2ccccc2-c2ccccc21)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C62H62N2O4/c1-59(2,3)67-57(65)54(63-61(44-26-12-8-13-27-44)50-34-20-16-30-46(50)47-31-17-21-35-51(47)61)38-39-55-43(40-42-24-10-7-11-25-42)41-56(58(66)68-60(4,5)6)64(55)62(45-28-14-9-15-29-45)52-36-22-18-32-48(52)49-33-19-23-37-53(49)62/h7-37,43,54-56,63H,38-41H2,1-6H3/t43-,54-,55?,56-/m0/s1
InChIKeyIGVKXZFLIGIATM-ZFAJXECQSA-N
XLogP12.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.19
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10554666
tert-butyl 1-(9-phenylfluoren-9-yl)-3-prop-2-enylazetidine-2-carboxylate
CID 139490263
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
CID 10529985
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880
tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
CID 155793432
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (CID 10509959) is tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H](CCC1[C@@H](Cc2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C1(c2ccccc2)c2ccccc2-c2ccccc21)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The InChIKey is IGVKXZFLIGIATM-ZFAJXECQSA-N. The full InChI is InChI=1S/C62H62N2O4/c1-59(2,3)67-57(65)54(63-61(44-26-12-8-13-27-44)50-34-20-16-30-46(50)47-31-17-21-35-51(47)61)38-39-55-43(40-42-24-10-7-11-25-42)41-56(58(66)68-60(4,5)6)64(55)62(45-28-14-9-15-29-45)52-36-22-18-32-48(52)49-33-19-23-37-53(49)62/h7-37,43,54-56,63H,38-41H2,1-6H3/t43-,54-,55?,56-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate has a molecular weight of 899.19 g/mol, XLogP of 12.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10509959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).