acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one

C40H47N7O7S — CID 144977169

IUPACacetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one
SMILESC#C.CCCCC/C=C\[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnc(C)cn1)C(=O)NS(=O)(=O)C1CC1.O=c1[nH]c2ccccc2c2ccccc12
InChIInChI=1S/C25H36N6O6S.C13H9NO.C2H2/c1-3-4-5-6-7-9-19(24(34)30-38(36,37)18-11-12-18)29-25(35)21-10-8-13-31(21)22(32)16-28-23(33)20-15-26-17(2)14-27-20;15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;1-2/h7,9,14-15,18-19,21H,3-6,8,10-13,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,34);1-8H,(H,14,15);1-2H/b9-7-;;/t19-,21+;;/m1../s1
InChIKeyUCAQXDRFPDZYKI-VJQFAONMSA-N
MW769.93 g/mol
LogP3.67
Rot. Bonds13

About acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one

acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one (PubChem CID 144977169) has the molecular formula C40H47N7O7S and a molecular weight of 769.93 g/mol. Its IUPAC name is acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one.

Molecular Properties

Compound Nameacetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one
PubChem CID144977169
Molecular FormulaC40H47N7O7S
Molecular Weight769.93 g/mol
Exact Mass769.33
IUPAC Nameacetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one
SMILESC#C.CCCCC/C=C\[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnc(C)cn1)C(=O)NS(=O)(=O)C1CC1.O=c1[nH]c2ccccc2c2ccccc12
InChIInChI=1S/C25H36N6O6S.C13H9NO.C2H2/c1-3-4-5-6-7-9-19(24(34)30-38(36,37)18-11-12-18)29-25(35)21-10-8-13-31(21)22(32)16-28-23(33)20-15-26-17(2)14-27-20;15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;1-2/h7,9,14-15,18-19,21H,3-6,8,10-13,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,34);1-8H,(H,14,15);1-2H/b9-7-;;/t19-,21+;;/m1../s1
InChIKeyUCAQXDRFPDZYKI-VJQFAONMSA-N
XLogP3.67
TPSA200.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.93
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one with MolForge

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Related Compounds

(2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one
CID 143897972
(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
CID 143355881
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
CID 143056157
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 143897915
tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143680739
N-[[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 131929434
(2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole
CID 178113083
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 19945130
(1R)-1-[[(2S)-1-[2-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70321606
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10119174
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one?
The IUPAC name of acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one (CID 144977169) is acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one.
What is the SMILES notation for acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one?
The canonical SMILES for acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one is C#C.CCCCC/C=C\[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnc(C)cn1)C(=O)NS(=O)(=O)C1CC1.O=c1[nH]c2ccccc2c2ccccc12.
What is the InChIKey of acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one?
The InChIKey is UCAQXDRFPDZYKI-VJQFAONMSA-N. The full InChI is InChI=1S/C25H36N6O6S.C13H9NO.C2H2/c1-3-4-5-6-7-9-19(24(34)30-38(36,37)18-11-12-18)29-25(35)21-10-8-13-31(21)22(32)16-28-23(33)20-15-26-17(2)14-27-20;15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;1-2/h7,9,14-15,18-19,21H,3-6,8,10-13,16H2,1-2H3,(H,28,33)(H,29,35)(H,30,34);1-8H,(H,14,15);1-2H/b9-7-;;/t19-,21+;;/m1../s1.
What are the key properties of acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one?
acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one has a molecular weight of 769.93 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[2-[(2S)-2-[[(Z,2R)-1-(cyclopropylsulfonylamino)-1-oxonon-3-en-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazine-2-carboxamide;5H-phenanthridin-6-one is sourced from PubChem (CID 144977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).