[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C47H61N7O9 — CID 155540620

About [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 155540620) has the molecular formula C47H61N7O9 and a molecular weight of 868.05 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 155540620
• Molecular Formula: C47H61N7O9
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.45
• IUPAC Name: [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C
• InChI: InChI=1S/C47H61N7O9/c1-46(2,3)39(51-44(59)61-7)41(56)50-37(27-30-14-10-9-11-15-30)38(63-43(58)35(48)26-31-19-23-34(55)24-20-31)29-54(53-42(57)40(47(4,5)6)52-45(60)62-8)28-32-17-21-33(22-18-32)36-16-12-13-25-49-36/h9-25,35,37-40,55H,26-29,48H2,1-8H3,(H,50,56)(H,51,59)(H,52,60)(H,53,57)/t35-,37-,38-,39+,40+/m0/s1
• InChIKey: ZQCLJCBGDZVQOL-BMYMHALSSA-N
• XLogP: 5.04
• TPSA: 223.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 155540620) is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C.

What is the InChIKey of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

The InChIKey is ZQCLJCBGDZVQOL-BMYMHALSSA-N. The full InChI is InChI=1S/C47H61N7O9/c1-46(2,3)39(51-44(59)61-7)41(56)50-37(27-30-14-10-9-11-15-30)38(63-43(58)35(48)26-31-19-23-34(55)24-20-31)29-54(53-42(57)40(47(4,5)6)52-45(60)62-8)28-32-17-21-33(22-18-32)36-16-12-13-25-49-36/h9-25,35,37-40,55H,26-29,48H2,1-8H3,(H,50,56)(H,51,59)(H,52,60)(H,53,57)/t35-,37-,38-,39+,40+/m0/s1.

What are the key properties of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 868.05 g/mol, XLogP of 5.04, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155540620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).