(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

C36H55N11O8 — CID 11434212

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 11434212) has the molecular formula C36H55N11O8 and a molecular weight of 769.90 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• PubChem CID: 11434212
• Molecular Formula: C36H55N11O8
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.42
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C36H55N11O8/c1-21(2)30(45-31(51)24(12-7-15-40-36(38)39)43-29(50)20-41-22(3)48)35(55)47-17-9-14-27(47)33(53)44-25(18-23-10-5-4-6-11-23)34(54)46-16-8-13-26(46)32(52)42-19-28(37)49/h4-6,10-11,21,24-27,30H,7-9,12-20H2,1-3H3,(H2,37,49)(H,41,48)(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H4,38,39,40)/t24-,25-,26-,27-,30-/m0/s1
• InChIKey: BBEIUCYWEKMZCQ-DJNSEWAMSA-N
• XLogP: -2.89
• TPSA: 293.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	8
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)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (CID 11434212) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The InChIKey is BBEIUCYWEKMZCQ-DJNSEWAMSA-N. The full InChI is InChI=1S/C36H55N11O8/c1-21(2)30(45-31(51)24(12-7-15-40-36(38)39)43-29(50)20-41-22(3)48)35(55)47-17-9-14-27(47)33(53)44-25(18-23-10-5-4-6-11-23)34(54)46-16-8-13-26(46)32(52)42-19-28(37)49/h4-6,10-11,21,24-27,30H,7-9,12-20H2,1-3H3,(H2,37,49)(H,41,48)(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H4,38,39,40)/t24-,25-,26-,27-,30-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 769.90 g/mol, XLogP of -2.89, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11434212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).