[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid

C39H53N5O5 — CID 67408884

About [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid

[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid (PubChem CID 67408884) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid
• PubChem CID: 67408884
• Molecular Formula: C39H53N5O5
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.40
• IUPAC Name: [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(c1ccccc1)C(C)(C)C)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C39H53N5O5/c1-7-26(2)35(44-22-21-43(38(44)49)25-30-20-14-15-27(3)40-30)36(46)42-34(33(39(4,5)6)29-18-12-9-13-19-29)32(45)24-31(41-37(47)48)23-28-16-10-8-11-17-28/h8-20,26,31-35,41,45H,7,21-25H2,1-6H3,(H,42,46)(H,47,48)/t26-,31-,32-,33?,34+,35-/m0/s1
• InChIKey: RAKQSDNRYGGPKT-MUWSLPNMSA-N
• XLogP: 5.99
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid?

The IUPAC name of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid (CID 67408884) is [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid?

The canonical SMILES for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](C(c1ccccc1)C(C)(C)C)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid?

The InChIKey is RAKQSDNRYGGPKT-MUWSLPNMSA-N. The full InChI is InChI=1S/C39H53N5O5/c1-7-26(2)35(44-22-21-43(38(44)49)25-30-20-14-15-27(3)40-30)36(46)42-34(33(39(4,5)6)29-18-12-9-13-19-29)32(45)24-31(41-37(47)48)23-28-16-10-8-11-17-28/h8-20,26,31-35,41,45H,7,21-25H2,1-6H3,(H,42,46)(H,47,48)/t26-,31-,32-,33?,34+,35-/m0/s1.

What are the key properties of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid?

[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid has a molecular weight of 671.88 g/mol, XLogP of 5.99, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-5-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-1,6-diphenyloctan-2-yl]carbamic acid is sourced from PubChem (CID 67408884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).