(2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide

C38H55N7O6 — CID 56668100

About (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide

(2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide (PubChem CID 56668100) has the molecular formula C38H55N7O6 and a molecular weight of 705.90 g/mol. Its IUPAC name is (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide.

Molecular Properties

• Compound Name: (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide
• PubChem CID: 56668100
• Molecular Formula: C38H55N7O6
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.42
• IUPAC Name: (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
• InChI: InChI=1S/C38H55N7O6/c1-8-26(6)35(38(50)45(7)33-16-12-13-17-40-33)44-36(48)29(25(4)5)20-32(46)30(18-24(2)3)43-37(49)31(19-27-21-39-23-41-27)42-34(47)22-51-28-14-10-9-11-15-28/h9-17,21,23-26,29-32,35,46H,8,18-20,22H2,1-7H3,(H,39,41)(H,42,47)(H,43,49)(H,44,48)/t26-,29+,30+,31+,32?,35+/m1/s1
• InChIKey: GKJKDBJJJCYMPS-BRAULPTRSA-N
• XLogP: 3.66
• TPSA: 178.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide?

The IUPAC name of (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide (CID 56668100) is (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide.

What is the SMILES notation for (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide?

The canonical SMILES for (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide is CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1.

What is the InChIKey of (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide?

The InChIKey is GKJKDBJJJCYMPS-BRAULPTRSA-N. The full InChI is InChI=1S/C38H55N7O6/c1-8-26(6)35(38(50)45(7)33-16-12-13-17-40-33)44-36(48)29(25(4)5)20-32(46)30(18-24(2)3)43-37(49)31(19-27-21-39-23-41-27)42-34(47)22-51-28-14-10-9-11-15-28/h9-17,21,23-26,29-32,35,46H,8,18-20,22H2,1-7H3,(H,39,41)(H,42,47)(H,43,49)(H,44,48)/t26-,29+,30+,31+,32?,35+/m1/s1.

What are the key properties of (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide?

(2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide has a molecular weight of 705.90 g/mol, XLogP of 3.66, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3R)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-yloctanamide is sourced from PubChem (CID 56668100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).