(2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C41H54N12O6 — CID 90663324

About (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 90663324) has the molecular formula C41H54N12O6 and a molecular weight of 810.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 90663324
• Molecular Formula: C41H54N12O6
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C41H54N12O6/c1-25(2)21-32(37(57)50-31(36(42)56)12-8-20-48-40(43)44)51-38(58)33(22-28-13-16-30(17-14-28)49-41(45)46)52-39(59)34(23-29-11-7-19-47-24-29)53(26(3)54)35(55)18-15-27-9-5-4-6-10-27/h4-7,9-11,13-19,24-25,31-34H,8,12,20-23H2,1-3H3,(H2,42,56)(H,50,57)(H,51,58)(H,52,59)(H4,43,44,48)(H4,45,46,49)/b18-15+/t31-,32-,33-,34+/m0/s1
• InChIKey: LHAVZIYGGCIXME-XOXINDJLSA-N
• XLogP: 0.27
• TPSA: 309.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	0.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 90663324) is (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N(C(=O)/C=C/c1ccccc1)[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is LHAVZIYGGCIXME-XOXINDJLSA-N. The full InChI is InChI=1S/C41H54N12O6/c1-25(2)21-32(37(57)50-31(36(42)56)12-8-20-48-40(43)44)51-38(58)33(22-28-13-16-30(17-14-28)49-41(45)46)52-39(59)34(23-29-11-7-19-47-24-29)53(26(3)54)35(55)18-15-27-9-5-4-6-10-27/h4-7,9-11,13-19,24-25,31-34H,8,12,20-23H2,1-3H3,(H2,42,56)(H,50,57)(H,51,58)(H,52,59)(H4,43,44,48)(H4,45,46,49)/b18-15+/t31-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 810.96 g/mol, XLogP of 0.27, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90663324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).