[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid

C36H46N6O9 — CID 87388146

About [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid

[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid (PubChem CID 87388146) has the molecular formula C36H46N6O9 and a molecular weight of 706.80 g/mol. Its IUPAC name is [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
• PubChem CID: 87388146
• Molecular Formula: C36H46N6O9
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.33
• IUPAC Name: [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
• SMILES: COC(=O)NC(NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
• InChI: InChI=1S/C36H46N6O9/c1-36(2,3)29(40-34(48)50-4)31(44)38-25(19-23-14-16-24(17-15-23)26-13-9-10-18-37-26)21-28(43)27(20-22-11-7-6-8-12-22)39-32(45)30(41-33(46)47)42-35(49)51-5/h6-18,25,27-30,41,43H,19-21H2,1-5H3,(H,38,44)(H,39,45)(H,40,48)(H,42,49)(H,46,47)/t25-,27-,28+,29+,30?/m0/s1
• InChIKey: ZQBCTUYKTYOQLA-BLSUXNPTSA-N
• XLogP: 2.97
• TPSA: 217.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid (CID 87388146) is [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid is COC(=O)NC(NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C.

What is the InChIKey of [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid?

The InChIKey is ZQBCTUYKTYOQLA-BLSUXNPTSA-N. The full InChI is InChI=1S/C36H46N6O9/c1-36(2,3)29(40-34(48)50-4)31(44)38-25(19-23-14-16-24(17-15-23)26-13-9-10-18-37-26)21-28(43)27(20-22-11-7-6-8-12-22)39-32(45)30(41-33(46)47)42-35(49)51-5/h6-18,25,27-30,41,43H,19-21H2,1-5H3,(H,38,44)(H,39,45)(H,40,48)(H,42,49)(H,46,47)/t25-,27-,28+,29+,30?/m0/s1.

What are the key properties of [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid?

[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid has a molecular weight of 706.80 g/mol, XLogP of 2.97, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 87388146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).