naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride

C32H34ClN5O4 — CID 70523890

About naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride

naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride (PubChem CID 70523890) has the molecular formula C32H34ClN5O4 and a molecular weight of 588.11 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride.

Molecular Properties

• Compound Name: naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
• PubChem CID: 70523890
• Molecular Formula: C32H34ClN5O4
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.23
• IUPAC Name: naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)Oc1cccc2ccccc12
• InChI: InChI=1S/C32H33N5O4.ClH/c33-32(34)35-20-10-18-26(31(40)41-28-19-9-16-23-13-7-8-17-25(23)28)36-30(39)27(21-22-11-3-1-4-12-22)37-29(38)24-14-5-2-6-15-24;/h1-9,11-17,19,26-27H,10,18,20-21H2,(H,36,39)(H,37,38)(H4,33,34,35);1H/t26-,27-;/m0./s1
• InChIKey: XGHYVLMZTKVQHD-WMXJXTQLSA-N
• XLogP: 3.75
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The IUPAC name of naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride (CID 70523890) is naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride.

What is the SMILES notation for naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The canonical SMILES for naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride is Cl.NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)Oc1cccc2ccccc12.

What is the InChIKey of naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The InChIKey is XGHYVLMZTKVQHD-WMXJXTQLSA-N. The full InChI is InChI=1S/C32H33N5O4.ClH/c33-32(34)35-20-10-18-26(31(40)41-28-19-9-16-23-13-7-8-17-25(23)28)36-30(39)27(21-22-11-3-1-4-12-22)37-29(38)24-14-5-2-6-15-24;/h1-9,11-17,19,26-27H,10,18,20-21H2,(H,36,39)(H,37,38)(H4,33,34,35);1H/t26-,27-;/m0./s1.

What are the key properties of naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride has a molecular weight of 588.11 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl (2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride is sourced from PubChem (CID 70523890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).