benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C30H35N5O6 — CID 22851684

About benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 22851684) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 22851684
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• SMILES: NC(N)=NCCC[C@@](N)(C(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H35N5O6/c31-28(32)34-17-7-16-30(33,27(38)40-19-22-8-3-1-4-9-22)26(37)25(18-21-12-14-24(36)15-13-21)35-29(39)41-20-23-10-5-2-6-11-23/h1-6,8-15,25,36H,7,16-20,33H2,(H,35,39)(H4,31,32,34)/t25-,30-/m0/s1
• InChIKey: WQXBVKZCMSKASW-QCDSWUKFSA-N
• XLogP: 2.29
• TPSA: 192.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 22851684) is benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is NC(N)=NCCC[C@@](N)(C(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is WQXBVKZCMSKASW-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H35N5O6/c31-28(32)34-17-7-16-30(33,27(38)40-19-22-8-3-1-4-9-22)26(37)25(18-21-12-14-24(36)15-13-21)35-29(39)41-20-23-10-5-2-6-11-23/h1-6,8-15,25,36H,7,16-20,33H2,(H,35,39)(H4,31,32,34)/t25-,30-/m0/s1.

What are the key properties of benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 561.64 g/mol, XLogP of 2.29, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 22851684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).