dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate

C46H54N8O12 — CID 10510001

About dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate

dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate (PubChem CID 10510001) has the molecular formula C46H54N8O12 and a molecular weight of 910.98 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
• PubChem CID: 10510001
• Molecular Formula: C46H54N8O12
• Molecular Weight: 910.98 g/mol
• Exact Mass: 910.39
• IUPAC Name: dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
• SMILES: N/C(=N\CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-]
• InChI: InChI=1S/C46H54N8O12/c47-44(53-54(61)62)48-27-15-25-38(52-46(60)66-32-36-22-11-4-12-23-36)42(57)50-37(24-13-14-26-49-45(59)65-31-35-20-9-3-10-21-35)41(56)51-39(43(58)64-30-34-18-7-2-8-19-34)28-40(55)63-29-33-16-5-1-6-17-33/h1-12,16-23,37-39H,13-15,24-32H2,(H,49,59)(H,50,57)(H,51,56)(H,52,60)(H3,47,48,53)/t37-,38-,39-/m0/s1
• InChIKey: BBWUERXHASANLK-IGMOWHQGSA-N
• XLogP: 4.10
• TPSA: 281.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate (CID 10510001) is dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate is N/C(=N\CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].

What is the InChIKey of dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate?

The InChIKey is BBWUERXHASANLK-IGMOWHQGSA-N. The full InChI is InChI=1S/C46H54N8O12/c47-44(53-54(61)62)48-27-15-25-38(52-46(60)66-32-36-22-11-4-12-23-36)42(57)50-37(24-13-14-26-49-45(59)65-31-35-20-9-3-10-21-35)41(56)51-39(43(58)64-30-34-18-7-2-8-19-34)28-40(55)63-29-33-16-5-1-6-17-33/h1-12,16-23,37-39H,13-15,24-32H2,(H,49,59)(H,50,57)(H,51,56)(H,52,60)(H3,47,48,53)/t37-,38-,39-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate?

dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate has a molecular weight of 910.98 g/mol, XLogP of 4.10, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate is sourced from PubChem (CID 10510001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).