N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

C46H58N8O8 — CID 5482388

About N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 5482388) has the molecular formula C46H58N8O8 and a molecular weight of 851.02 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 5482388
• Molecular Formula: C46H58N8O8
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.44
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C46H58N8O8/c1-27(2)37(53-41(57)29(5)49-43(59)33-19-13-21-47-25-33)45(61)51-35(23-31-15-9-7-10-16-31)39(55)40(56)36(24-32-17-11-8-12-18-32)52-46(62)38(28(3)4)54-42(58)30(6)50-44(60)34-20-14-22-48-26-34/h7-22,25-30,35-40,55-56H,23-24H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t29-,30-,35-,36-,37-,38-,39?,40?/m0/s1
• InChIKey: PKKATQKYECKTJZ-MEXMFSPSSA-N
• XLogP: 1.87
• TPSA: 240.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 5482388) is N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is PKKATQKYECKTJZ-MEXMFSPSSA-N. The full InChI is InChI=1S/C46H58N8O8/c1-27(2)37(53-41(57)29(5)49-43(59)33-19-13-21-47-25-33)45(61)51-35(23-31-15-9-7-10-16-31)39(55)40(56)36(24-32-17-11-8-12-18-32)52-46(62)38(28(3)4)54-42(58)30(6)50-44(60)34-20-14-22-48-26-34/h7-22,25-30,35-40,55-56H,23-24H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t29-,30-,35-,36-,37-,38-,39?,40?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 851.02 g/mol, XLogP of 1.87, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 5482388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).