[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C45H57N5O7 — CID 67406912

About [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67406912) has the molecular formula C45H57N5O7 and a molecular weight of 779.98 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67406912
• Molecular Formula: C45H57N5O7
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.43
• IUPAC Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C45H57N5O7/c1-44(2,3)39(49-38(52)29-57-34-18-12-9-13-19-34)41(53)48-36(27-30-16-10-8-11-17-30)37(51)28-33(47-42(54)40(45(4,5)6)50(7)43(55)56)26-31-21-23-32(24-22-31)35-20-14-15-25-46-35/h8-25,33,36-37,39-40,51H,26-29H2,1-7H3,(H,47,54)(H,48,53)(H,49,52)(H,55,56)/t33-,36-,37-,39+,40+/m0/s1
• InChIKey: RHNNLQGQHWQKMP-GSVMDBJNSA-N
• XLogP: 5.89
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67406912) is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is RHNNLQGQHWQKMP-GSVMDBJNSA-N. The full InChI is InChI=1S/C45H57N5O7/c1-44(2,3)39(49-38(52)29-57-34-18-12-9-13-19-34)41(53)48-36(27-30-16-10-8-11-17-30)37(51)28-33(47-42(54)40(45(4,5)6)50(7)43(55)56)26-31-21-23-32(24-22-31)35-20-14-15-25-46-35/h8-25,33,36-37,39-40,51H,26-29H2,1-7H3,(H,47,54)(H,48,53)(H,49,52)(H,55,56)/t33-,36-,37-,39+,40+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 779.98 g/mol, XLogP of 5.89, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67406912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).