1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea

C36H35FN6O5S — CID 118929525

IUPAC1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H35FN6O5S/c1-3-19-41(36(46)38-21-26-11-15-29(37)16-12-26)42-24-34(44)43-32(20-25-13-17-30(18-14-25)39-49(2,47)48)35(45)40(23-33(42)43)22-28-9-6-8-27-7-4-5-10-31(27)28/h1,4-18,32-33,39H,19-24H2,2H3,(H,38,46)/t32-,33+/m0/s1
InChIKeyMJMALFZERLJKTB-JHOUSYSJSA-N
MW682.78 g/mol
LogP3.53
Rot. Bonds10

About 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea

1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea (PubChem CID 118929525) has the molecular formula C36H35FN6O5S and a molecular weight of 682.78 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
PubChem CID118929525
Molecular FormulaC36H35FN6O5S
Molecular Weight682.78 g/mol
Exact Mass682.24
IUPAC Name1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H35FN6O5S/c1-3-19-41(36(46)38-21-26-11-15-29(37)16-12-26)42-24-34(44)43-32(20-25-13-17-30(18-14-25)39-49(2,47)48)35(45)40(23-33(42)43)22-28-9-6-8-27-7-4-5-10-31(27)28/h1,4-18,32-33,39H,19-24H2,2H3,(H,38,46)/t32-,33+/m0/s1
InChIKeyMJMALFZERLJKTB-JHOUSYSJSA-N
XLogP3.53
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The IUPAC name of 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea (CID 118929525) is 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea is C#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The InChIKey is MJMALFZERLJKTB-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H35FN6O5S/c1-3-19-41(36(46)38-21-26-11-15-29(37)16-12-26)42-24-34(44)43-32(20-25-13-17-30(18-14-25)39-49(2,47)48)35(45)40(23-33(42)43)22-28-9-6-8-27-7-4-5-10-31(27)28/h1,4-18,32-33,39H,19-24H2,2H3,(H,38,46)/t32-,33+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea has a molecular weight of 682.78 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 118929525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).