(2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid

C56H76F5N11O16 — CID 175694615

About (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid

(2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 175694615) has the molecular formula C56H76F5N11O16 and a molecular weight of 1254.27 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175694615
• Molecular Formula: C56H76F5N11O16
• Molecular Weight: 1254.27 g/mol
• Exact Mass: 1253.54
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)[C@](N)(CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C54H75F2N11O14.C2HF3O2/c1-30(61-47(75)31(2)62-52(81)54(59,32(3)69)20-10-11-21-57)48(76)65-40(26-42(58)70)50(78)64-38(49(77)60-22-18-43(71)63-39(51(79)80)16-17-45(73)74)19-23-67(44(72)29-68)46(53(4,5)6)41-24-34(36-25-35(55)14-15-37(36)56)28-66(41)27-33-12-8-7-9-13-33;3-2(4,5)1(6)7/h7-9,12-15,24-25,28,30-31,38-40,46,68H,10-11,16-23,26-27,29,57,59H2,1-6H3,(H2,58,70)(H,60,77)(H,61,75)(H,62,81)(H,63,71)(H,64,78)(H,65,76)(H,73,74)(H,79,80);(H,6,7)/t30-,31+,38+,39-,40+,46+,54-;/m1./s1
• InChIKey: FAIHUWRKAFAWIB-JFZCDZPKSA-N
• XLogP: 0.62
• TPSA: 444.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.27
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 175694615) is (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid is CC(=O)[C@](N)(CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FAIHUWRKAFAWIB-JFZCDZPKSA-N. The full InChI is InChI=1S/C54H75F2N11O14.C2HF3O2/c1-30(61-47(75)31(2)62-52(81)54(59,32(3)69)20-10-11-21-57)48(76)65-40(26-42(58)70)50(78)64-38(49(77)60-22-18-43(71)63-39(51(79)80)16-17-45(73)74)19-23-67(44(72)29-68)46(53(4,5)6)41-24-34(36-25-35(55)14-15-37(36)56)28-66(41)27-33-12-8-7-9-13-33;3-2(4,5)1(6)7/h7-9,12-15,24-25,28,30-31,38-40,46,68H,10-11,16-23,26-27,29,57,59H2,1-6H3,(H2,58,70)(H,60,77)(H,61,75)(H,62,81)(H,63,71)(H,64,78)(H,65,76)(H,73,74)(H,79,80);(H,6,7)/t30-,31+,38+,39-,40+,46+,54-;/m1./s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?

(2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1254.27 g/mol, XLogP of 0.62, 33 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetyl-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175694615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).