methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate

C21H34N6O4 — CID 42648992

About methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate (PubChem CID 42648992) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
• PubChem CID: 42648992
• Molecular Formula: C21H34N6O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.26
• IUPAC Name: methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(N)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C21H34N6O4/c1-13(2)17(20(30)31-3)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,7,10-12,22H2,1-3H3,(H,26,28)(H,27,29)(H4,23,24,25)/t15?,16-,17-/m1/s1
• InChIKey: DPWOYNQWSJVSQP-YJEKIOLLSA-N
• XLogP: -0.59
• TPSA: 174.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate (CID 42648992) is methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(N)Cc1ccccc1)C(C)C.

What is the InChIKey of methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate?

The InChIKey is DPWOYNQWSJVSQP-YJEKIOLLSA-N. The full InChI is InChI=1S/C21H34N6O4/c1-13(2)17(20(30)31-3)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,7,10-12,22H2,1-3H3,(H,26,28)(H,27,29)(H4,23,24,25)/t15?,16-,17-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate?

methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate has a molecular weight of 434.54 g/mol, XLogP of -0.59, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42648992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).