(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C48H67Cl2N11O10 — CID 166919869

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 166919869) has the molecular formula C48H67Cl2N11O10 and a molecular weight of 1029.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
• PubChem CID: 166919869
• Molecular Formula: C48H67Cl2N11O10
• Molecular Weight: 1029.04 g/mol
• Exact Mass: 1027.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C48H67Cl2N11O10/c1-27(2)22-35(44(67)61-38(47(70)71)25-30-15-17-31(49)32(50)23-30)58-46(69)37(26-40(52)63)60-45(68)36(24-29-12-7-4-8-13-29)59-43(66)34(18-19-39(51)62)57-42(65)33(14-9-21-55-48(53)54)56-41(64)20-16-28-10-5-3-6-11-28/h3,5-6,10-11,15-17,20,23,27,29,33-38H,4,7-9,12-14,18-19,21-22,24-26H2,1-2H3,(H2,51,62)(H2,52,63)(H,56,64)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,67)(H,70,71)(H4,53,54,55)/b20-16+/t33-,34?,35-,36-,37-,38-/m0/s1
• InChIKey: ALCHFLFDAQOQGB-MAHBREPISA-N
• XLogP: 1.45
• TPSA: 362.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.04
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 166919869) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

The InChIKey is ALCHFLFDAQOQGB-MAHBREPISA-N. The full InChI is InChI=1S/C48H67Cl2N11O10/c1-27(2)22-35(44(67)61-38(47(70)71)25-30-15-17-31(49)32(50)23-30)58-46(69)37(26-40(52)63)60-45(68)36(24-29-12-7-4-8-13-29)59-43(66)34(18-19-39(51)62)57-42(65)33(14-9-21-55-48(53)54)56-41(64)20-16-28-10-5-3-6-11-28/h3,5-6,10-11,15-17,20,23,27,29,33-38H,4,7-9,12-14,18-19,21-22,24-26H2,1-2H3,(H2,51,62)(H2,52,63)(H,56,64)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,67)(H,70,71)(H4,53,54,55)/b20-16+/t33-,34?,35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 1029.04 g/mol, XLogP of 1.45, 29 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 166919869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).