(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide

C35H51N7O4 — CID 123890743

About (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide

(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide (PubChem CID 123890743) has the molecular formula C35H51N7O4 and a molecular weight of 633.84 g/mol. Its IUPAC name is (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide
• PubChem CID: 123890743
• Molecular Formula: C35H51N7O4
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.40
• IUPAC Name: (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCc1ccccc1)C(=O)N[C@H](CNC(=O)C=Cc1ccccc1)C(C)C
• InChI: InChI=1S/C35H51N7O4/c1-24(2)22-29(34(46)42-30(25(3)4)23-39-31(43)19-17-26-12-7-5-8-13-26)41-33(45)28(16-11-21-38-35(36)37)40-32(44)20-18-27-14-9-6-10-15-27/h5-10,12-15,17,19,24-25,28-30H,11,16,18,20-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H4,36,37,38)/t28-,29-,30-/m1/s1
• InChIKey: SYMSNTNAWWFEBC-IDZRBWSNSA-N
• XLogP: 2.66
• TPSA: 180.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide?

The IUPAC name of (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide (CID 123890743) is (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide is CC(C)C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCc1ccccc1)C(=O)N[C@H](CNC(=O)C=Cc1ccccc1)C(C)C.

What is the InChIKey of (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide?

The InChIKey is SYMSNTNAWWFEBC-IDZRBWSNSA-N. The full InChI is InChI=1S/C35H51N7O4/c1-24(2)22-29(34(46)42-30(25(3)4)23-39-31(43)19-17-26-12-7-5-8-13-26)41-33(45)28(16-11-21-38-35(36)37)40-32(44)20-18-27-14-9-6-10-15-27/h5-10,12-15,17,19,24-25,28-30H,11,16,18,20-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H4,36,37,38)/t28-,29-,30-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide?

(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide has a molecular weight of 633.84 g/mol, XLogP of 2.66, 19 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide is sourced from PubChem (CID 123890743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).