(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C46H57N11O9 — CID 10213165

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10213165) has the molecular formula C46H57N11O9 and a molecular weight of 908.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10213165
• Molecular Formula: C46H57N11O9
• Molecular Weight: 908.03 g/mol
• Exact Mass: 907.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C46H57N11O9/c1-27(58)52-34(22-28-12-4-2-5-13-28)40(60)56-37(25-39(47)59)44(64)57-21-11-19-38(57)43(63)55-35(23-29-14-6-3-7-15-29)41(61)54-36(24-30-26-51-32-17-9-8-16-31(30)32)42(62)53-33(45(65)66)18-10-20-50-46(48)49/h2-9,12-17,26,33-38,51H,10-11,18-25H2,1H3,(H2,47,59)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H,65,66)(H4,48,49,50)/t33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: XOBPTSNYZJBDIM-JPRYDEJLSA-N
• XLogP: -0.36
• TPSA: 326.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.03
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10213165) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XOBPTSNYZJBDIM-JPRYDEJLSA-N. The full InChI is InChI=1S/C46H57N11O9/c1-27(58)52-34(22-28-12-4-2-5-13-28)40(60)56-37(25-39(47)59)44(64)57-21-11-19-38(57)43(63)55-35(23-29-14-6-3-7-15-29)41(61)54-36(24-30-26-51-32-17-9-8-16-31(30)32)42(62)53-33(45(65)66)18-10-20-50-46(48)49/h2-9,12-17,26,33-38,51H,10-11,18-25H2,1H3,(H2,47,59)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H,65,66)(H4,48,49,50)/t33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 908.03 g/mol, XLogP of -0.36, 23 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10213165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).