(2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide

C27H38N6O3 — CID 127026969

About (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide

(2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide (PubChem CID 127026969) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide
• PubChem CID: 127026969
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccncc2)cc1)C(=O)N[C@H](C#N)CCCCN
• InChI: InChI=1S/C27H38N6O3/c1-3-19(2)25(30)27(35)33-24(26(34)32-22(17-29)6-4-5-13-28)16-20-7-9-23(10-8-20)36-18-21-11-14-31-15-12-21/h7-12,14-15,19,22,24-25H,3-6,13,16,18,28,30H2,1-2H3,(H,32,34)(H,33,35)/t19-,22+,24+,25-/m1/s1
• InChIKey: SQEZRNIJZCGLOQ-CKZJNZIISA-N
• XLogP: 2.20
• TPSA: 156.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide?

The IUPAC name of (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide (CID 127026969) is (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide is CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccncc2)cc1)C(=O)N[C@H](C#N)CCCCN.

What is the InChIKey of (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide?

The InChIKey is SQEZRNIJZCGLOQ-CKZJNZIISA-N. The full InChI is InChI=1S/C27H38N6O3/c1-3-19(2)25(30)27(35)33-24(26(34)32-22(17-29)6-4-5-13-28)16-20-7-9-23(10-8-20)36-18-21-11-14-31-15-12-21/h7-12,14-15,19,22,24-25H,3-6,13,16,18,28,30H2,1-2H3,(H,32,34)(H,33,35)/t19-,22+,24+,25-/m1/s1.

What are the key properties of (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide?

(2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide has a molecular weight of 494.64 g/mol, XLogP of 2.20, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-cyanopentyl]amino]-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 127026969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).