3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate

C34H35N5O10 — CID 54018943

About 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate

3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate (PubChem CID 54018943) has the molecular formula C34H35N5O10 and a molecular weight of 673.68 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
• PubChem CID: 54018943
• Molecular Formula: C34H35N5O10
• Molecular Weight: 673.68 g/mol
• Exact Mass: 673.24
• IUPAC Name: 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate
• SMILES: NC(N)=NCCC[C@@](C(=O)OCc1ccccc1)(C(=O)Oc1cc(O)[nH]c1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H35N5O10/c35-31(36)37-18-10-17-34(29(42)46-20-23-11-4-1-5-12-23,30(43)49-26-19-27(40)38-28(26)41)39(32(44)47-21-24-13-6-2-7-14-24)33(45)48-22-25-15-8-3-9-16-25/h1-9,11-16,19,38,40-41H,10,17-18,20-22H2,(H4,35,36,37)/t34-/m1/s1
• InChIKey: KXOJGBAYYLVCOV-UUWRZZSWSA-N
• XLogP: 3.84
• TPSA: 229.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?

The IUPAC name of 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate (CID 54018943) is 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate.

What is the SMILES notation for 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?

The canonical SMILES for 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate is NC(N)=NCCC[C@@](C(=O)OCc1ccccc1)(C(=O)Oc1cc(O)[nH]c1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?

The InChIKey is KXOJGBAYYLVCOV-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H35N5O10/c35-31(36)37-18-10-17-34(29(42)46-20-23-11-4-1-5-12-23,30(43)49-26-19-27(40)38-28(26)41)39(32(44)47-21-24-13-6-2-7-14-24)33(45)48-22-25-15-8-3-9-16-25/h1-9,11-16,19,38,40-41H,10,17-18,20-22H2,(H4,35,36,37)/t34-/m1/s1.

What are the key properties of 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate?

3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate has a molecular weight of 673.68 g/mol, XLogP of 3.84, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 1-O-(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-2-[bis(phenylmethoxycarbonyl)amino]-2-[3-(diaminomethylideneamino)propyl]propanedioate is sourced from PubChem (CID 54018943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).