1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate

C50H46N2O8 — CID 158731507

IUPAC1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate
SMILESC=CCOC(=O)[C@H](CCCCCC(=O)CC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C50H46N2O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-33-46(54)51-45(48(56)60-50(3,4)5)35-34-38(53)27-20-19-21-32-44(47(55)58-36-7-2)52-49(57)59-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h7,23-26,28-31,43-45H,2,19-21,27,32,34-37H2,1,3-5H3,(H,51,54)(H,52,57)/t44-,45-/m0/s1
InChIKeyLZCDKVPECQNDGO-GSVOJQHPSA-N
MW802.92 g/mol
LogP5.79
Rot. Bonds17

About 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate

1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate (PubChem CID 158731507) has the molecular formula C50H46N2O8 and a molecular weight of 802.92 g/mol. Its IUPAC name is 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate
PubChem CID158731507
Molecular FormulaC50H46N2O8
Molecular Weight802.92 g/mol
Exact Mass802.33
IUPAC Name1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate
SMILESC=CCOC(=O)[C@H](CCCCCC(=O)CC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C50H46N2O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-33-46(54)51-45(48(56)60-50(3,4)5)35-34-38(53)27-20-19-21-32-44(47(55)58-36-7-2)52-49(57)59-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h7,23-26,28-31,43-45H,2,19-21,27,32,34-37H2,1,3-5H3,(H,51,54)(H,52,57)/t44-,45-/m0/s1
InChIKeyLZCDKVPECQNDGO-GSVOJQHPSA-N
XLogP5.79
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 55.79
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate with MolForge

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Related Compounds

(2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid
CID 158087439
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
CID 147154016
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate
CID 25034094
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate?
The IUPAC name of 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate (CID 158731507) is 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate.
What is the SMILES notation for 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate?
The canonical SMILES for 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate is C=CCOC(=O)[C@H](CCCCCC(=O)CC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate?
The InChIKey is LZCDKVPECQNDGO-GSVOJQHPSA-N. The full InChI is InChI=1S/C50H46N2O8/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-33-46(54)51-45(48(56)60-50(3,4)5)35-34-38(53)27-20-19-21-32-44(47(55)58-36-7-2)52-49(57)59-37-43-41-30-25-23-28-39(41)40-29-24-26-31-42(40)43/h7,23-26,28-31,43-45H,2,19-21,27,32,34-37H2,1,3-5H3,(H,51,54)(H,52,57)/t44-,45-/m0/s1.
What are the key properties of 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate?
1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate has a molecular weight of 802.92 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 12-O-prop-2-enyl (2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-5-oxododecanedioate is sourced from PubChem (CID 158731507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).