2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C29H35FN6O6 — CID 171559085

About 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 171559085) has the molecular formula C29H35FN6O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• PubChem CID: 171559085
• Molecular Formula: C29H35FN6O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• SMILES: CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.NC(=O)CN(N)/C=C(\N)CO
• InChI: InChI=1S/C22H17FN2O4.C5H12N4O2.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;6-4(3-10)1-9(8)2-5(7)11;1-2/h5-6,20,26H,2-4,7-8H2,1H3;1,10H,2-3,6,8H2,(H2,7,11);1-2H3/b;4-1-
• InChIKey: LNLJEWXXKLWDHS-KYAHNWJWSA-N
• XLogP: 0.92
• TPSA: 200.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The IUPAC name of 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 171559085) is 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

What is the SMILES notation for 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The canonical SMILES for 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.NC(=O)CN(N)/C=C(\N)CO.

What is the InChIKey of 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The InChIKey is LNLJEWXXKLWDHS-KYAHNWJWSA-N. The full InChI is InChI=1S/C22H17FN2O4.C5H12N4O2.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;6-4(3-10)1-9(8)2-5(7)11;1-2/h5-6,20,26H,2-4,7-8H2,1H3;1,10H,2-3,6,8H2,(H2,7,11);1-2H3/b;4-1-;.

What are the key properties of 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 582.63 g/mol, XLogP of 0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]acetamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 171559085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).