ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate

C61H60N2O5 — CID 24939626

IUPACditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)C[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C61H60N2O5/c1-58(2,3)67-56(65)54(62-60(43-26-12-8-13-27-43)50-34-20-16-30-46(50)47-31-17-21-35-51(47)60)39-42(41-24-10-7-11-25-41)38-45(64)40-55(57(66)68-59(4,5)6)63-61(44-28-14-9-15-29-44)52-36-22-18-32-48(52)49-33-19-23-37-53(49)61/h7-37,42,54-55,62-63H,38-40H2,1-6H3/t42-,54-,55-/m0/s1
InChIKeyJXAFDMZCGPWJHL-YBMRGQMESA-N
MW901.16 g/mol
LogP12.05
Rot. Bonds15

About ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate

ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate (PubChem CID 24939626) has the molecular formula C61H60N2O5 and a molecular weight of 901.16 g/mol. Its IUPAC name is ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
PubChem CID24939626
Molecular FormulaC61H60N2O5
Molecular Weight901.16 g/mol
Exact Mass900.45
IUPAC Nameditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)C[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C61H60N2O5/c1-58(2,3)67-56(65)54(62-60(43-26-12-8-13-27-43)50-34-20-16-30-46(50)47-31-17-21-35-51(47)60)39-42(41-24-10-7-11-25-41)38-45(64)40-55(57(66)68-59(4,5)6)63-61(44-28-14-9-15-29-44)52-36-22-18-32-48(52)49-33-19-23-37-53(49)61/h7-37,42,54-55,62-63H,38-40H2,1-6H3/t42-,54-,55-/m0/s1
InChIKeyJXAFDMZCGPWJHL-YBMRGQMESA-N
XLogP12.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate 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 (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
CID 10529985
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
CID 101350894
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
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
methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 177457678
dimethyl (3R)-3-[(9-phenylfluoren-9-yl)amino]hexanedioate
CID 10982867
(2S)-3-(2-bromophenyl)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 10390602

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate?
The IUPAC name of ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate (CID 24939626) is ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate.
What is the SMILES notation for ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate?
The canonical SMILES for ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate is CC(C)(C)OC(=O)[C@H](CC(=O)C[C@@H](C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate?
The InChIKey is JXAFDMZCGPWJHL-YBMRGQMESA-N. The full InChI is InChI=1S/C61H60N2O5/c1-58(2,3)67-56(65)54(62-60(43-26-12-8-13-27-43)50-34-20-16-30-46(50)47-31-17-21-35-51(47)60)39-42(41-24-10-7-11-25-41)38-45(64)40-55(57(66)68-59(4,5)6)63-61(44-28-14-9-15-29-44)52-36-22-18-32-48(52)49-33-19-23-37-53(49)61/h7-37,42,54-55,62-63H,38-40H2,1-6H3/t42-,54-,55-/m0/s1.
What are the key properties of ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate?
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate has a molecular weight of 901.16 g/mol, XLogP of 12.05, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate is sourced from PubChem (CID 24939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).