2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C50H71F3N10O14 — CID 171324699

About 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324699) has the molecular formula C50H71F3N10O14 and a molecular weight of 1093.17 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324699
• Molecular Formula: C50H71F3N10O14
• Molecular Weight: 1093.17 g/mol
• Exact Mass: 1092.51
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H70N10O12.C2HF3O2/c1-26(2)21-36(48(69)70)54-45(66)39(27(3)60)57-46(67)40(28(4)61)56-43(64)34(22-29-13-6-5-7-14-29)52-42(63)35(23-30-24-51-33-17-9-8-15-31(30)33)53-44(65)38-18-12-20-58(38)47(68)37(25-59)55-41(62)32(50)16-10-11-19-49;3-2(4,5)1(6)7/h5-9,13-15,17,24,26-28,32,34-40,51,59-61H,10-12,16,18-23,25,49-50H2,1-4H3,(H,52,63)(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,67)(H,69,70);(H,6,7)
• InChIKey: ONWIVZSMQTWIFM-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 398.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.17
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 171324699) is 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(N)CCCCN)C(C)O)C(C)O)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ONWIVZSMQTWIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N10O12.C2HF3O2/c1-26(2)21-36(48(69)70)54-45(66)39(27(3)60)57-46(67)40(28(4)61)56-43(64)34(22-29-13-6-5-7-14-29)52-42(63)35(23-30-24-51-33-17-9-8-15-31(30)33)53-44(65)38-18-12-20-58(38)47(68)37(25-59)55-41(62)32(50)16-10-11-19-49;3-2(4,5)1(6)7/h5-9,13-15,17,24,26-28,32,34-40,51,59-61H,10-12,16,18-23,25,49-50H2,1-4H3,(H,52,63)(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,67)(H,69,70);(H,6,7).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1093.17 g/mol, XLogP of -1.17, 27 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).