(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C40H51F3N6O13S — CID 18723896

About (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18723896) has the molecular formula C40H51F3N6O13S and a molecular weight of 912.94 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18723896
• Molecular Formula: C40H51F3N6O13S
• Molecular Weight: 912.94 g/mol
• Exact Mass: 912.32
• IUPAC Name: (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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@@](C)(C(=O)NC(C=O)CC(F)(F)F)c1ccsc1)C(C)(C)C
• InChI: InChI=1S/C40H51F3N6O13S/c1-21-8-6-7-9-22(21)16-26(47-33(58)25(10-12-29(52)53)46-34(59)27(17-31(56)57)45-28(51)11-13-30(54)55)35(60)48-32(38(2,3)4)36(61)49-39(5,23-14-15-63-20-23)37(62)44-24(19-50)18-40(41,42)43/h6-9,14-15,19-20,24-27,32H,10-13,16-18H2,1-5H3,(H,44,62)(H,45,51)(H,46,59)(H,47,58)(H,48,60)(H,49,61)(H,52,53)(H,54,55)(H,56,57)/t24?,25-,26-,27-,32+,39+/m0/s1
• InChIKey: DBJHZATWUWJKJG-TYCYFLBDSA-N
• XLogP: 1.46
• TPSA: 303.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.94
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18723896) is (4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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@@](C)(C(=O)NC(C=O)CC(F)(F)F)c1ccsc1)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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DBJHZATWUWJKJG-TYCYFLBDSA-N. The full InChI is InChI=1S/C40H51F3N6O13S/c1-21-8-6-7-9-22(21)16-26(47-33(58)25(10-12-29(52)53)46-34(59)27(17-31(56)57)45-28(51)11-13-30(54)55)35(60)48-32(38(2,3)4)36(61)49-39(5,23-14-15-63-20-23)37(62)44-24(19-50)18-40(41,42)43/h6-9,14-15,19-20,24-27,32H,10-13,16-18H2,1-5H3,(H,44,62)(H,45,51)(H,46,59)(H,47,58)(H,48,60)(H,49,61)(H,52,53)(H,54,55)(H,56,57)/t24?,25-,26-,27-,32+,39+/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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 912.94 g/mol, XLogP of 1.46, 24 rotatable bonds, 9 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-oxo-1-[[(2R)-1-oxo-2-thiophen-3-yl-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18723896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).