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

C40H59N11O5 — CID 11803331

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

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide (PubChem CID 11803331) has the molecular formula C40H59N11O5 and a molecular weight of 773.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
• PubChem CID: 11803331
• Molecular Formula: C40H59N11O5
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.47
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C40H59N11O5/c1-25(2)22-31(36(54)49-30(35(41)53)14-9-21-46-39(42)43)50-38(56)33(24-28-15-18-29(19-16-28)47-40(44)45)51-37(55)32(23-27-12-7-4-8-13-27)48-34(52)20-17-26-10-5-3-6-11-26/h3,5-6,10-11,15-20,25,27,30-33H,4,7-9,12-14,21-24H2,1-2H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/b20-17+/t30-,31-,32-,33-/m0/s1
• InChIKey: AWLMDLVELMSORE-JMOLOARISA-N
• XLogP: 1.34
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide (CID 11803331) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

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

The InChIKey is AWLMDLVELMSORE-JMOLOARISA-N. The full InChI is InChI=1S/C40H59N11O5/c1-25(2)22-31(36(54)49-30(35(41)53)14-9-21-46-39(42)43)50-38(56)33(24-28-15-18-29(19-16-28)47-40(44)45)51-37(55)32(23-27-12-7-4-8-13-27)48-34(52)20-17-26-10-5-3-6-11-26/h3,5-6,10-11,15-20,25,27,30-33H,4,7-9,12-14,21-24H2,1-2H3,(H2,41,53)(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H4,42,43,46)(H4,44,45,47)/b20-17+/t30-,31-,32-,33-/m0/s1.

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

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide has a molecular weight of 773.98 g/mol, XLogP of 1.34, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 11803331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).