1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate

C46H65N7O11 — CID 162648345

About 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate

1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 162648345) has the molecular formula C46H65N7O11 and a molecular weight of 892.06 g/mol. Its IUPAC name is 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 162648345
• Molecular Formula: C46H65N7O11
• Molecular Weight: 892.06 g/mol
• Exact Mass: 891.47
• IUPAC Name: 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate
• 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)OC(C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C
• InChI: InChI=1S/C46H65N7O11/c1-28(2)36(47)41(56)62-29(3)63-44(59)64-35(34(25-30-17-13-12-14-18-30)49-39(54)37(45(4,5)6)50-42(57)60-10)27-53(52-40(55)38(46(7,8)9)51-43(58)61-11)26-31-20-22-32(23-21-31)33-19-15-16-24-48-33/h12-24,28-29,34-38H,25-27,47H2,1-11H3,(H,49,54)(H,50,57)(H,51,58)(H,52,55)/t29?,34-,35-,36-,37+,38+/m0/s1
• InChIKey: OYZZNEGJZJKNLD-XPKBTPTPSA-N
• XLogP: 5.24
• TPSA: 238.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate (CID 162648345) is 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate 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)OC(C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C.

What is the InChIKey of 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is OYZZNEGJZJKNLD-XPKBTPTPSA-N. The full InChI is InChI=1S/C46H65N7O11/c1-28(2)36(47)41(56)62-29(3)63-44(59)64-35(34(25-30-17-13-12-14-18-30)49-39(54)37(45(4,5)6)50-42(57)60-10)27-53(52-40(55)38(46(7,8)9)51-43(58)61-11)26-31-20-22-32(23-21-31)33-19-15-16-24-48-33/h12-24,28-29,34-38H,25-27,47H2,1-11H3,(H,49,54)(H,50,57)(H,51,58)(H,52,55)/t29?,34-,35-,36-,37+,38+/m0/s1.

What are the key properties of 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate?

1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 892.06 g/mol, XLogP of 5.24, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 162648345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).