(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C53H68F3N7O14 — CID 20639786

About (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 20639786) has the molecular formula C53H68F3N7O14 and a molecular weight of 1084.16 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 20639786
• Molecular Formula: C53H68F3N7O14
• Molecular Weight: 1084.16 g/mol
• Exact Mass: 1083.48
• IUPAC Name: (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)(F)F)C(=O)C(=O)NCCCc1ccc2ccccc2c1)C(C)(C)C
• InChI: InChI=1S/C53H68F3N7O14/c1-29(2)24-36(47(73)62-39(28-53(54,55)56)44(71)50(76)57-23-11-13-31-17-18-32-14-9-10-16-34(32)25-31)61-51(77)45(52(4,5)6)63-49(75)37(26-33-15-8-7-12-30(33)3)60-46(72)35(19-21-41(65)66)59-48(74)38(27-43(69)70)58-40(64)20-22-42(67)68/h7-10,12,14-18,25,29,35-39,45H,11,13,19-24,26-28H2,1-6H3,(H,57,76)(H,58,64)(H,59,74)(H,60,72)(H,61,77)(H,62,73)(H,63,75)(H,65,66)(H,67,68)(H,69,70)/t35-,36-,37-,38-,39?,45+/m0/s1
• InChIKey: DUWZZMRZXBEWRS-PESJZYFVSA-N
• XLogP: 3.17
• TPSA: 332.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.16
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 20639786) is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)(F)F)C(=O)C(=O)NCCCc1ccc2ccccc2c1)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DUWZZMRZXBEWRS-PESJZYFVSA-N. The full InChI is InChI=1S/C53H68F3N7O14/c1-29(2)24-36(47(73)62-39(28-53(54,55)56)44(71)50(76)57-23-11-13-31-17-18-32-14-9-10-16-34(32)25-31)61-51(77)45(52(4,5)6)63-49(75)37(26-33-15-8-7-12-30(33)3)60-46(72)35(19-21-41(65)66)59-48(74)38(27-43(69)70)58-40(64)20-22-42(67)68/h7-10,12,14-18,25,29,35-39,45H,11,13,19-24,26-28H2,1-6H3,(H,57,76)(H,58,64)(H,59,74)(H,60,72)(H,61,77)(H,62,73)(H,63,75)(H,65,66)(H,67,68)(H,69,70)/t35-,36-,37-,38-,39?,45+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1084.16 g/mol, XLogP of 3.17, 30 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[1,1,1-trifluoro-5-(3-naphthalen-2-ylpropylamino)-4,5-dioxopentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20639786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).