6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C63H86F5N11O14 — CID 145215796

About 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 145215796) has the molecular formula C63H86F5N11O14 and a molecular weight of 1316.43 g/mol. Its IUPAC name is 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 145215796
• Molecular Formula: C63H86F5N11O14
• Molecular Weight: 1316.43 g/mol
• Exact Mass: 1315.63
• IUPAC Name: 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCNC(=O)C1CCC(NC(=O)C(N)CCN(C(=O)CO)C(c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C61H85F2N11O12.C2HF3O2/c1-37(2)53(71-49(76)19-10-7-13-29-73-50(77)24-25-51(73)78)58(83)69-46(18-14-28-67-60(65)86)57(82)70-47(59(84)85)17-11-12-27-66-55(80)39-20-22-42(31-39)68-56(81)45(64)26-30-74(52(79)36-75)54(61(3,4)5)48-32-40(43-33-41(62)21-23-44(43)63)35-72(48)34-38-15-8-6-9-16-38;3-2(4,5)1(6)7/h6,8-9,15-16,21,23-25,32-33,35,37,39,42,45-47,53-54,75H,7,10-14,17-20,22,26-31,34,36,64H2,1-5H3,(H,66,80)(H,68,81)(H,69,83)(H,70,82)(H,71,76)(H,84,85)(H3,65,67,86);(H,6,7)/t39?,42?,45?,46?,47?,53-,54?;/m0./s1
• InChIKey: SVNCSEDOIHPSPB-MOOZFONNSA-N
• XLogP: 4.44
• TPSA: 384.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.43
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 145215796) is 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCNC(=O)C1CCC(NC(=O)C(N)CCN(C(=O)CO)C(c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SVNCSEDOIHPSPB-MOOZFONNSA-N. The full InChI is InChI=1S/C61H85F2N11O12.C2HF3O2/c1-37(2)53(71-49(76)19-10-7-13-29-73-50(77)24-25-51(73)78)58(83)69-46(18-14-28-67-60(65)86)57(82)70-47(59(84)85)17-11-12-27-66-55(80)39-20-22-42(31-39)68-56(81)45(64)26-30-74(52(79)36-75)54(61(3,4)5)48-32-40(43-33-41(62)21-23-44(43)63)35-72(48)34-38-15-8-6-9-16-38;3-2(4,5)1(6)7/h6,8-9,15-16,21,23-25,32-33,35,37,39,42,45-47,53-54,75H,7,10-14,17-20,22,26-31,34,36,64H2,1-5H3,(H,66,80)(H,68,81)(H,69,83)(H,70,82)(H,71,76)(H,84,85)(H3,65,67,86);(H,6,7)/t39?,42?,45?,46?,47?,53-,54?;/m0./s1.

What are the key properties of 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1316.43 g/mol, XLogP of 4.44, 34 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]cyclopentanecarbonyl]amino]-2-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145215796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).