(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide

C42H59N5O7 — CID 71716641

About (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide

(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 71716641) has the molecular formula C42H59N5O7 and a molecular weight of 745.96 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
• PubChem CID: 71716641
• Molecular Formula: C42H59N5O7
• Molecular Weight: 745.96 g/mol
• Exact Mass: 745.44
• IUPAC Name: (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
• SMILES: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@H](C(=O)N(C)c1ccccn1)[C@@H](C)O
• InChI: InChI=1S/C42H59N5O7/c1-26(2)32(40(51)46-39(28(5)48)42(53)47(6)36-21-12-13-22-43-36)24-34(49)33(23-29-15-8-7-9-16-29)44-41(52)38(27(3)4)45-37(50)25-54-35-20-14-18-30-17-10-11-19-31(30)35/h10-14,17-22,26-29,32-34,38-39,48-49H,7-9,15-16,23-25H2,1-6H3,(H,44,52)(H,45,50)(H,46,51)/t28-,32+,33+,34+,38+,39+/m1/s1
• InChIKey: GONBJGUFKXBNPK-XFPCHGGASA-N
• XLogP: 4.76
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide (CID 71716641) is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide is CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@H](C(=O)N(C)c1ccccn1)[C@@H](C)O.

What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?

The InChIKey is GONBJGUFKXBNPK-XFPCHGGASA-N. The full InChI is InChI=1S/C42H59N5O7/c1-26(2)32(40(51)46-39(28(5)48)42(53)47(6)36-21-12-13-22-43-36)24-34(49)33(23-29-15-8-7-9-16-29)44-41(52)38(27(3)4)45-37(50)25-54-35-20-14-18-30-17-10-11-19-31(30)35/h10-14,17-22,26-29,32-34,38-39,48-49H,7-9,15-16,23-25H2,1-6H3,(H,44,52)(H,45,50)(H,46,51)/t28-,32+,33+,34+,38+,39+/m1/s1.

What are the key properties of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?

(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 745.96 g/mol, XLogP of 4.76, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxobutan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 71716641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).