acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene

About acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene

acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene (PubChem CID 144589529) has the molecular formula C32H38F2N4O4 and a molecular weight of 580.68 g/mol. Its IUPAC name is acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name	acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene
PubChem CID	144589529
Molecular Formula	C32H38F2N4O4
Molecular Weight	580.68 g/mol
Exact Mass	580.29
IUPAC Name	acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene
SMILES	C#C.Cc1ccc(Cc2ccc(F)cc2)cc1.NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(N)=O)CO1
InChI	InChI=1S/C16H23FN4O4.C14H13F.C2H2/c17-13-2-1-3-14(21-15(22)6-18)12(13)5-4-11-7-20-10(8-24-11)9-25-16(19)23;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2/h1-3,10-11,20H,4-9,18H2,(H2,19,23)(H,21,22);2-9H,10H2,1H3;1-2H/t10-,11+;;/m0../s1
InChIKey	WURJZEGNIOJAIV-IREPQIBFSA-N
XLogP	4.08
TPSA	128.70 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene?

The IUPAC name of acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene (CID 144589529) is acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene.

What is the SMILES notation for acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene?

The canonical SMILES for acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene is C#C.Cc1ccc(Cc2ccc(F)cc2)cc1.NCC(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(N)=O)CO1.

What is the InChIKey of acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene?

The InChIKey is WURJZEGNIOJAIV-IREPQIBFSA-N. The full InChI is InChI=1S/C16H23FN4O4.C14H13F.C2H2/c17-13-2-1-3-14(21-15(22)6-18)12(13)5-4-11-7-20-10(8-24-11)9-25-16(19)23;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-2/h1-3,10-11,20H,4-9,18H2,(H2,19,23)(H,21,22);2-9H,10H2,1H3;1-2H/t10-,11+;;/m0../s1.

What are the key properties of acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene?

acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene has a molecular weight of 580.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;[(3S,6R)-6-[2-[2-[(2-aminoacetyl)amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl carbamate;1-fluoro-4-[(4-methylphenyl)methyl]benzene is sourced from PubChem (CID 144589529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).