[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C40H55N5O7S — CID 68794741

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

[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68794741) has the molecular formula C40H55N5O7S and a molecular weight of 749.98 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68794741
• Molecular Formula: C40H55N5O7S
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.38
• IUPAC Name: [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OCSC)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H55N5O7S/c1-39(2,3)33(44-37(48)49)36(47)43-31(23-26-14-10-9-11-15-26)32(52-25-53-8)24-29(42-35(46)34(40(4,5)6)45-38(50)51-7)22-27-17-19-28(20-18-27)30-16-12-13-21-41-30/h9-21,29,31-34,44H,22-25H2,1-8H3,(H,42,46)(H,43,47)(H,45,50)(H,48,49)/t29-,31-,32-,33+,34+/m0/s1
• InChIKey: UPKWXSAERCWZCV-VNKMSTJFSA-N
• XLogP: 6.05
• TPSA: 167.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68794741) is [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

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

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

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

The InChIKey is UPKWXSAERCWZCV-VNKMSTJFSA-N. The full InChI is InChI=1S/C40H55N5O7S/c1-39(2,3)33(44-37(48)49)36(47)43-31(23-26-14-10-9-11-15-26)32(52-25-53-8)24-29(42-35(46)34(40(4,5)6)45-38(50)51-7)22-27-17-19-28(20-18-27)30-16-12-13-21-41-30/h9-21,29,31-34,44H,22-25H2,1-8H3,(H,42,46)(H,43,47)(H,45,50)(H,48,49)/t29-,31-,32-,33+,34+/m0/s1.

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

[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 749.98 g/mol, XLogP of 6.05, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-3-(methylsulfanylmethoxy)-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68794741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).