bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate

C39H33N3O15 — CID 42605053

IUPACbis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate
SMILESC#CCOC(=O)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)c1)C(=O)OCC#C
InChIInChI=1S/C39H33N3O15/c1-7-13-52-31(43)22-28(37(49)55-16-10-4)40-34(46)25-19-26(35(47)41-29(38(50)56-17-11-5)23-32(44)53-14-8-2)21-27(20-25)36(48)42-30(39(51)57-18-12-6)24-33(45)54-15-9-3/h1-6,19-21,28-30H,13-18,22-24H2,(H,40,46)(H,41,47)(H,42,48)/t28-,29-,30-/m0/s1
InChIKeyUQWLDQBQQBHBFU-DTXPUJKBSA-N
MW783.70 g/mol
LogP-1.79
Rot. Bonds21

About bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate

bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate (PubChem CID 42605053) has the molecular formula C39H33N3O15 and a molecular weight of 783.70 g/mol. Its IUPAC name is bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate.

Molecular Properties

Compound Namebis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate
PubChem CID42605053
Molecular FormulaC39H33N3O15
Molecular Weight783.70 g/mol
Exact Mass783.19
IUPAC Namebis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate
SMILESC#CCOC(=O)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)c1)C(=O)OCC#C
InChIInChI=1S/C39H33N3O15/c1-7-13-52-31(43)22-28(37(49)55-16-10-4)40-34(46)25-19-26(35(47)41-29(38(50)56-17-11-5)23-32(44)53-14-8-2)21-27(20-25)36(48)42-30(39(51)57-18-12-6)24-33(45)54-15-9-3/h1-6,19-21,28-30H,13-18,22-24H2,(H,40,46)(H,41,47)(H,42,48)/t28-,29-,30-/m0/s1
InChIKeyUQWLDQBQQBHBFU-DTXPUJKBSA-N
XLogP-1.79
TPSA245.10 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.70
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate with MolForge

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Related Compounds

bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate
CID 88672841
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
bis(prop-2-ynyl) 2-formyloxybutanedioate
CID 88549384
dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate
CID 118225690
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
CID 107702805
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
CID 129036155
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
CID 10751006
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate?
The IUPAC name of bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate (CID 42605053) is bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate.
What is the SMILES notation for bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate?
The canonical SMILES for bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate is C#CCOC(=O)C[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)cc(C(=O)N[C@@H](CC(=O)OCC#C)C(=O)OCC#C)c1)C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate?
The InChIKey is UQWLDQBQQBHBFU-DTXPUJKBSA-N. The full InChI is InChI=1S/C39H33N3O15/c1-7-13-52-31(43)22-28(37(49)55-16-10-4)40-34(46)25-19-26(35(47)41-29(38(50)56-17-11-5)23-32(44)53-14-8-2)21-27(20-25)36(48)42-30(39(51)57-18-12-6)24-33(45)54-15-9-3/h1-6,19-21,28-30H,13-18,22-24H2,(H,40,46)(H,41,47)(H,42,48)/t28-,29-,30-/m0/s1.
What are the key properties of bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate?
bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate has a molecular weight of 783.70 g/mol, XLogP of -1.79, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate is sourced from PubChem (CID 42605053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).