tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate

C52H73N3O8 — CID 141489252

IUPACtert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C52H73N3O8/c1-52(2,3)63-49(58)33-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-32-48(57)55-46(50(59)61-38-40-26-18-17-19-27-40)34-35-47(56)53-36-37-54-51(60)62-39-45-43-30-24-22-28-41(43)42-29-23-25-31-44(42)45/h17-19,22-31,45-46H,4-16,20-21,32-39H2,1-3H3,(H,53,56)(H,54,60)(H,55,57)/t46-/m0/s1
InChIKeyDXTNQPZMIIHPHJ-DXQCBLCSSA-N
MW868.17 g/mol
LogP10.62
Rot. Bonds30

About tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate

tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate (PubChem CID 141489252) has the molecular formula C52H73N3O8 and a molecular weight of 868.17 g/mol. Its IUPAC name is tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate.

Molecular Properties

Compound Nametert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
PubChem CID141489252
Molecular FormulaC52H73N3O8
Molecular Weight868.17 g/mol
Exact Mass867.54
IUPAC Nametert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C52H73N3O8/c1-52(2,3)63-49(58)33-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-32-48(57)55-46(50(59)61-38-40-26-18-17-19-27-40)34-35-47(56)53-36-37-54-51(60)62-39-45-43-30-24-22-28-41(43)42-29-23-25-31-44(42)45/h17-19,22-31,45-46H,4-16,20-21,32-39H2,1-3H3,(H,53,56)(H,54,60)(H,55,57)/t46-/m0/s1
InChIKeyDXTNQPZMIIHPHJ-DXQCBLCSSA-N
XLogP10.62
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.17
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate
CID 134383913
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
dibenzyl 2-[[2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoylamino]-5-oxopentanoyl]amino]pentanedioate
CID 166964600
tert-butyl 18-[[6-[3-[2-[2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285152
1-O-benzyl 5-O-tert-butyl (2R)-2-[[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 166040015
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 166964581
ditert-butyl (2S)-2-[[6-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 156756777
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate?
The IUPAC name of tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate (CID 141489252) is tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate.
What is the SMILES notation for tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate?
The canonical SMILES for tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate?
The InChIKey is DXTNQPZMIIHPHJ-DXQCBLCSSA-N. The full InChI is InChI=1S/C52H73N3O8/c1-52(2,3)63-49(58)33-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-32-48(57)55-46(50(59)61-38-40-26-18-17-19-27-40)34-35-47(56)53-36-37-54-51(60)62-39-45-43-30-24-22-28-41(43)42-29-23-25-31-44(42)45/h17-19,22-31,45-46H,4-16,20-21,32-39H2,1-3H3,(H,53,56)(H,54,60)(H,55,57)/t46-/m0/s1.
What are the key properties of tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate?
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate has a molecular weight of 868.17 g/mol, XLogP of 10.62, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate is sourced from PubChem (CID 141489252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).