(3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C57H84FN9O8 — CID 176816863

About (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 176816863) has the molecular formula C57H84FN9O8 and a molecular weight of 1042.35 g/mol. Its IUPAC name is (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 176816863
• Molecular Formula: C57H84FN9O8
• Molecular Weight: 1042.35 g/mol
• Exact Mass: 1041.64
• IUPAC Name: (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2OC(C)(C)Cn2cc(CCCCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1
• InChI: InChI=1S/C57H84FN9O8/c1-57(2,75-52-35-42(19-23-48(52)50-37-46(73-3)22-24-51(50)58)40-74-47-17-14-15-44(36-47)49(38-56(71)72)43-20-21-43)41-67-39-45(64-65-67)16-12-10-8-6-4-5-7-9-11-13-18-53(68)63-31-34-66(32-25-54(69)61-29-27-59)33-26-55(70)62-30-28-60/h14-15,17,19,22-24,35-37,39,43,49H,4-13,16,18,20-21,25-34,38,40-41,59-60H2,1-3H3,(H,61,69)(H,62,70)(H,63,68)(H,71,72)/t49-/m0/s1
• InChIKey: IUAPDYZRKMJVDR-GGCSAXROSA-N
• XLogP: 7.68
• TPSA: 238.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.35
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 176816863) is (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2OC(C)(C)Cn2cc(CCCCCCCCCCCCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn2)c1.

What is the InChIKey of (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is IUAPDYZRKMJVDR-GGCSAXROSA-N. The full InChI is InChI=1S/C57H84FN9O8/c1-57(2,75-52-35-42(19-23-48(52)50-37-46(73-3)22-24-51(50)58)40-74-47-17-14-15-44(36-47)49(38-56(71)72)43-20-21-43)41-67-39-45(64-65-67)16-12-10-8-6-4-5-7-9-11-13-18-53(68)63-31-34-66(32-25-54(69)61-29-27-59)33-26-55(70)62-30-28-60/h14-15,17,19,22-24,35-37,39,43,49H,4-13,16,18,20-21,25-34,38,40-41,59-60H2,1-3H3,(H,61,69)(H,62,70)(H,63,68)(H,71,72)/t49-/m0/s1.

What are the key properties of (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

(3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 1042.35 g/mol, XLogP of 7.68, 39 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[3-[1-[4-[13-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-13-oxotridecyl]triazol-1-yl]-2-methylpropan-2-yl]oxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 176816863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).