(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C39H55N15O10 — CID 11707789

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11707789) has the molecular formula C39H55N15O10 and a molecular weight of 893.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 11707789
• Molecular Formula: C39H55N15O10
• Molecular Weight: 893.96 g/mol
• Exact Mass: 893.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C39H55N15O10/c1-20(40)32(57)52-28(15-31(41)56)37(62)54-11-3-5-30(54)36(61)51-26(12-21-6-8-24(55)9-7-21)34(59)50-27(13-22-16-44-18-47-22)35(60)49-25(4-2-10-46-39(42)43)33(58)53-29(38(63)64)14-23-17-45-19-48-23/h6-9,16-20,25-30,55H,2-5,10-15,40H2,1H3,(H2,41,56)(H,44,47)(H,45,48)(H,49,60)(H,50,59)(H,51,61)(H,52,57)(H,53,58)(H,63,64)(H4,42,43,46)/t20-,25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: GMCFSDKAXNOFRI-TVOJZGAJSA-N
• XLogP: -4.36
• TPSA: 414.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 11707789) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is GMCFSDKAXNOFRI-TVOJZGAJSA-N. The full InChI is InChI=1S/C39H55N15O10/c1-20(40)32(57)52-28(15-31(41)56)37(62)54-11-3-5-30(54)36(61)51-26(12-21-6-8-24(55)9-7-21)34(59)50-27(13-22-16-44-18-47-22)35(60)49-25(4-2-10-46-39(42)43)33(58)53-29(38(63)64)14-23-17-45-19-48-23/h6-9,16-20,25-30,55H,2-5,10-15,40H2,1H3,(H2,41,56)(H,44,47)(H,45,48)(H,49,60)(H,50,59)(H,51,61)(H,52,57)(H,53,58)(H,63,64)(H4,42,43,46)/t20-,25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 893.96 g/mol, XLogP of -4.36, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11707789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).