benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C63H71N7O12 — CID 25092307

About benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 25092307) has the molecular formula C63H71N7O12 and a molecular weight of 1118.30 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 25092307
• Molecular Formula: C63H71N7O12
• Molecular Weight: 1118.30 g/mol
• Exact Mass: 1117.52
• IUPAC Name: benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]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)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C63H71N7O12/c1-63(2,3)82-62(77)67-53(39-46-32-34-51(35-33-46)78-41-47-23-12-6-13-24-47)57(73)65-52(31-20-37-64-59(68-60(75)80-43-49-27-16-8-17-28-49)69-61(76)81-44-50-29-18-9-19-30-50)56(72)66-54(40-45-21-10-5-11-22-45)58(74)70(4)38-36-55(71)79-42-48-25-14-7-15-26-48/h5-19,21-30,32-35,52-54H,20,31,36-44H2,1-4H3,(H,65,73)(H,66,72)(H,67,77)(H2,64,68,69,75,76)/t52-,53+,54+/m1/s1
• InChIKey: ZTHOJJJWNAPFFH-NQOURYSSSA-N
• XLogP: 8.49
• TPSA: 241.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.30
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 25092307) is benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]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)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is ZTHOJJJWNAPFFH-NQOURYSSSA-N. The full InChI is InChI=1S/C63H71N7O12/c1-63(2,3)82-62(77)67-53(39-46-32-34-51(35-33-46)78-41-47-23-12-6-13-24-47)57(73)65-52(31-20-37-64-59(68-60(75)80-43-49-27-16-8-17-28-49)69-61(76)81-44-50-29-18-9-19-30-50)56(72)66-54(40-45-21-10-5-11-22-45)58(74)70(4)38-36-55(71)79-42-48-25-14-7-15-26-48/h5-19,21-30,32-35,52-54H,20,31,36-44H2,1-4H3,(H,65,73)(H,66,72)(H,67,77)(H2,64,68,69,75,76)/t52-,53+,54+/m1/s1.

What are the key properties of benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 1118.30 g/mol, XLogP of 8.49, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 25092307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).