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

C44H64F3N7O14 — CID 20639795

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

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 20639795) has the molecular formula C44H64F3N7O14 and a molecular weight of 972.02 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 20639795
• Molecular Formula: C44H64F3N7O14
• Molecular Weight: 972.02 g/mol
• Exact Mass: 971.45
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C
• InChI: InChI=1S/C44H64F3N7O14/c1-8-9-18-48-41(67)35(62)30(22-44(45,46)47)53-38(64)27(19-23(2)3)52-42(68)36(43(5,6)7)54-40(66)28(20-25-13-11-10-12-24(25)4)51-37(63)26(14-16-32(56)57)50-39(65)29(21-34(60)61)49-31(55)15-17-33(58)59/h10-13,23,26-30,36H,8-9,14-22H2,1-7H3,(H,48,67)(H,49,55)(H,50,65)(H,51,63)(H,52,68)(H,53,64)(H,54,66)(H,56,57)(H,58,59)(H,60,61)/t26-,27-,28-,29-,30?,36+/m0/s1
• InChIKey: WZMKFCMYZMPRQR-LAICMTEGSA-N
• XLogP: 1.18
• TPSA: 332.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.02
LogP ≤ 5	1.18
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)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 20639795) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is WZMKFCMYZMPRQR-LAICMTEGSA-N. The full InChI is InChI=1S/C44H64F3N7O14/c1-8-9-18-48-41(67)35(62)30(22-44(45,46)47)53-38(64)27(19-23(2)3)52-42(68)36(43(5,6)7)54-40(66)28(20-25-13-11-10-12-24(25)4)51-37(63)26(14-16-32(56)57)50-39(65)29(21-34(60)61)49-31(55)15-17-33(58)59/h10-13,23,26-30,36H,8-9,14-22H2,1-7H3,(H,48,67)(H,49,55)(H,50,65)(H,51,63)(H,52,68)(H,53,64)(H,54,66)(H,56,57)(H,58,59)(H,60,61)/t26-,27-,28-,29-,30?,36+/m0/s1.

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

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 972.02 g/mol, XLogP of 1.18, 29 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-(butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20639795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).