benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C47H56N6O10 — CID 11814875

About benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 11814875) has the molecular formula C47H56N6O10 and a molecular weight of 865.00 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 11814875
• Molecular Formula: C47H56N6O10
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.41
• IUPAC Name: benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: CN(CCC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H56N6O10/c1-47(2,3)63-46(59)50-38(26-17-28-48-43(51-44(57)61-32-36-22-13-7-14-23-36)52-45(58)62-33-37-24-15-8-16-25-37)41(55)49-39(30-34-18-9-5-10-19-34)42(56)53(4)29-27-40(54)60-31-35-20-11-6-12-21-35/h5-16,18-25,38-39H,17,26-33H2,1-4H3,(H,49,55)(H,50,59)(H2,48,51,52,57,58)/t38-,39+/m1/s1
• InChIKey: XMOOOHRYILVVRF-RGULYWFUSA-N
• XLogP: 6.19
• TPSA: 203.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 11814875) is benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CN(CCC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is XMOOOHRYILVVRF-RGULYWFUSA-N. The full InChI is InChI=1S/C47H56N6O10/c1-47(2,3)63-46(59)50-38(26-17-28-48-43(51-44(57)61-32-36-22-13-7-14-23-36)52-45(58)62-33-37-24-15-8-16-25-37)41(55)49-39(30-34-18-9-5-10-19-34)42(56)53(4)29-27-40(54)60-31-35-20-11-6-12-21-35/h5-16,18-25,38-39H,17,26-33H2,1-4H3,(H,49,55)(H,50,59)(H2,48,51,52,57,58)/t38-,39+/m1/s1.

What are the key properties of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 865.00 g/mol, XLogP of 6.19, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 11814875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).