5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid

C65H89F3N16O16S — CID 163325364

About 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid

5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 163325364) has the molecular formula C65H89F3N16O16S and a molecular weight of 1439.58 g/mol. Its IUPAC name is 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 163325364
• Molecular Formula: C65H89F3N16O16S
• Molecular Weight: 1439.58 g/mol
• Exact Mass: 1438.63
• IUPAC Name: 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C63H88N16O14S.C2HF3O2/c1-38(2)36-50(62(89)74-49(61(88)71-39(3)58(85)73-47(57(66)84)14-6-7-31-64)28-30-54(81)68-34-33-67-46-15-8-13-45-44(46)12-9-17-52(45)94(91,92)93)72-55(82)37-70-60(87)48(27-29-53(65)80)75-63(90)51-16-11-35-79(51)56(83)18-10-32-69-59(86)40-19-21-41(22-20-40)76-77-42-23-25-43(26-24-42)78(4)5;3-2(4,5)1(6)7/h8-9,12-13,15,17,19-26,38-39,47-51,67H,6-7,10-11,14,16,18,27-37,64H2,1-5H3,(H2,65,80)(H2,66,84)(H,68,81)(H,69,86)(H,70,87)(H,71,88)(H,72,82)(H,73,85)(H,74,89)(H,75,90)(H,91,92,93);(H,6,7)/b77-76+;/t39-,47-,48-,49-,50-,51-;/m0./s1
• InChIKey: MDFUXCYNTVSLJX-ZGXXBONISA-N
• XLogP: 2.20
• TPSA: 496.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.58
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid (CID 163325364) is 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MDFUXCYNTVSLJX-ZGXXBONISA-N. The full InChI is InChI=1S/C63H88N16O14S.C2HF3O2/c1-38(2)36-50(62(89)74-49(61(88)71-39(3)58(85)73-47(57(66)84)14-6-7-31-64)28-30-54(81)68-34-33-67-46-15-8-13-45-44(46)12-9-17-52(45)94(91,92)93)72-55(82)37-70-60(87)48(27-29-53(65)80)75-63(90)51-16-11-35-79(51)56(83)18-10-32-69-59(86)40-19-21-41(22-20-40)76-77-42-23-25-43(26-24-42)78(4)5;3-2(4,5)1(6)7/h8-9,12-13,15,17,19-26,38-39,47-51,67H,6-7,10-11,14,16,18,27-37,64H2,1-5H3,(H2,65,80)(H2,66,84)(H,68,81)(H,69,86)(H,70,87)(H,71,88)(H,72,82)(H,73,85)(H,74,89)(H,75,90)(H,91,92,93);(H,6,7)/b77-76+;/t39-,47-,48-,49-,50-,51-;/m0./s1.

What are the key properties of 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid?

5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1439.58 g/mol, XLogP of 2.20, 38 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(4S)-4-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163325364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).