(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

C33H48N8O4 — CID 24803644

About (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (PubChem CID 24803644) has the molecular formula C33H48N8O4 and a molecular weight of 620.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
• PubChem CID: 24803644
• Molecular Formula: C33H48N8O4
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.38
• IUPAC Name: (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
• SMILES: CC(C)C[C@H](N)C(=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccn1)[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C33H48N8O4/c1-22(2)19-26(34)31(44)41(28(23(3)4)21-39-29(42)16-15-24-11-6-5-7-12-24)32(45)27(14-10-18-38-33(35)36)40-30(43)20-25-13-8-9-17-37-25/h5-9,11-13,15-17,22-23,26-28H,10,14,18-21,34H2,1-4H3,(H,39,42)(H,40,43)(H4,35,36,38)/b16-15+/t26-,27-,28+/m0/s1
• InChIKey: KTMSLWLJNIMZQG-CPIIZGRDSA-N
• XLogP: 1.75
• TPSA: 198.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
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)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (CID 24803644) is (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is CC(C)C[C@H](N)C(=O)N(C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccn1)[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?

The InChIKey is KTMSLWLJNIMZQG-CPIIZGRDSA-N. The full InChI is InChI=1S/C33H48N8O4/c1-22(2)19-26(34)31(44)41(28(23(3)4)21-39-29(42)16-15-24-11-6-5-7-12-24)32(45)27(14-10-18-38-33(35)36)40-30(43)20-25-13-8-9-17-37-25/h5-9,11-13,15-17,22-23,26-28H,10,14,18-21,34H2,1-4H3,(H,39,42)(H,40,43)(H4,35,36,38)/b16-15+/t26-,27-,28+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?

(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide has a molecular weight of 620.80 g/mol, XLogP of 1.75, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is sourced from PubChem (CID 24803644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).