(3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C60H90FN9O7 — CID 176816874

About (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 176816874) has the molecular formula C60H90FN9O7 and a molecular weight of 1068.43 g/mol. Its IUPAC name is (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 176816874
• Molecular Formula: C60H90FN9O7
• Molecular Weight: 1068.43 g/mol
• Exact Mass: 1067.69
• IUPAC Name: (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cc2cn(CCCCCCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
• InChI: InChI=1S/C60H90FN9O7/c1-60(2,41-48-37-45(20-24-52(48)54-39-50(76-3)23-25-55(54)61)44-77-51-18-16-17-47(38-51)53(40-59(74)75)46-21-22-46)42-49-43-70(68-67-49)33-15-13-11-9-7-5-4-6-8-10-12-14-19-56(71)66-32-36-69(34-26-57(72)64-30-28-62)35-27-58(73)65-31-29-63/h16-18,20,23-25,37-39,43,46,53H,4-15,19,21-22,26-36,40-42,44,62-63H2,1-3H3,(H,64,72)(H,65,73)(H,66,71)(H,74,75)/t53-/m0/s1
• InChIKey: SDEDFOYJMVMCPR-DTSDQNDWSA-N
• XLogP: 8.87
• TPSA: 229.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.43
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 176816874) is (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CC(C)(C)Cc2cn(CCCCCCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1.

What is the InChIKey of (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is SDEDFOYJMVMCPR-DTSDQNDWSA-N. The full InChI is InChI=1S/C60H90FN9O7/c1-60(2,41-48-37-45(20-24-52(48)54-39-50(76-3)23-25-55(54)61)44-77-51-18-16-17-47(38-51)53(40-59(74)75)46-21-22-46)42-49-43-70(68-67-49)33-15-13-11-9-7-5-4-6-8-10-12-14-19-56(71)66-32-36-69(34-26-57(72)64-30-28-62)35-27-58(73)65-31-29-63/h16-18,20,23-25,37-39,43,46,53H,4-15,19,21-22,26-36,40-42,44,62-63H2,1-3H3,(H,64,72)(H,65,73)(H,66,71)(H,74,75)/t53-/m0/s1.

What are the key properties of (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 1068.43 g/mol, XLogP of 8.87, 41 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[3-[3-[1-[15-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-15-oxopentadecyl]triazol-4-yl]-2,2-dimethylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 176816874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).