[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate

C29H24N2O5 — CID 58650628

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
SMILESC#CC#CC#CC#Cc1ccccc1NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H24N2O5/c1-5-6-7-8-9-11-16-22-17-14-15-20-24(22)30-26(32)25(31-28(34)36-29(2,3)4)21-35-27(33)23-18-12-10-13-19-23/h1,10,12-15,17-20,25H,21H2,2-4H3,(H,30,32)(H,31,34)/t25-/m0/s1
InChIKeyWRZGFSOZZZKQKF-VWLOTQADSA-N
MW480.52 g/mol
LogP3.37
Rot. Bonds6

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate (PubChem CID 58650628) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
PubChem CID58650628
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
SMILESC#CC#CC#CC#Cc1ccccc1NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H24N2O5/c1-5-6-7-8-9-11-16-22-17-14-15-20-24(22)30-26(32)25(31-28(34)36-29(2,3)4)21-35-27(33)23-18-12-10-13-19-23/h1,10,12-15,17-20,25H,21H2,2-4H3,(H,30,32)(H,31,34)/t25-/m0/s1
InChIKeyWRZGFSOZZZKQKF-VWLOTQADSA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
CID 89127101
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
[(2S)-3-[3-[5-(4-methoxyphenyl)furan-2-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] benzoate
CID 56971448
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 10552473
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate
CID 57381797
methyl 2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate
CID 57382232

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate (CID 58650628) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate is C#CC#CC#CC#Cc1ccccc1NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate?
The InChIKey is WRZGFSOZZZKQKF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-5-6-7-8-9-11-16-22-17-14-15-20-24(22)30-26(32)25(31-28(34)36-29(2,3)4)21-35-27(33)23-18-12-10-13-19-23/h1,10,12-15,17-20,25H,21H2,2-4H3,(H,30,32)(H,31,34)/t25-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate has a molecular weight of 480.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate is sourced from PubChem (CID 58650628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).