(2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide

C35H53ClFN7O4 — CID 177236786

About (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide

(2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide (PubChem CID 177236786) has the molecular formula C35H53ClFN7O4 and a molecular weight of 690.31 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide
• PubChem CID: 177236786
• Molecular Formula: C35H53ClFN7O4
• Molecular Weight: 690.31 g/mol
• Exact Mass: 689.38
• IUPAC Name: (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3OCCNC(=O)[C@@H](N)CCCN)CC2)CC1
• InChI: InChI=1S/C35H53ClFN7O4/c1-2-47-32-7-3-5-29(37)28(32)24-43-18-20-44(21-19-43)35(46)33(40)25-10-15-42(16-11-25)17-12-26-23-27(36)8-9-31(26)48-22-14-41-34(45)30(39)6-4-13-38/h3,5,7-9,23,25,30,33H,2,4,6,10-22,24,38-40H2,1H3,(H,41,45)/t30-,33+/m0/s1
• InChIKey: KLTPKRGREKYWDH-BZKUTMRRSA-N
• XLogP: 2.37
• TPSA: 152.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.31
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide?

The IUPAC name of (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide (CID 177236786) is (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide.

What is the SMILES notation for (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide?

The canonical SMILES for (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3OCCNC(=O)[C@@H](N)CCCN)CC2)CC1.

What is the InChIKey of (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide?

The InChIKey is KLTPKRGREKYWDH-BZKUTMRRSA-N. The full InChI is InChI=1S/C35H53ClFN7O4/c1-2-47-32-7-3-5-29(37)28(32)24-43-18-20-44(21-19-43)35(46)33(40)25-10-15-42(16-11-25)17-12-26-23-27(36)8-9-31(26)48-22-14-41-34(45)30(39)6-4-13-38/h3,5,7-9,23,25,30,33H,2,4,6,10-22,24,38-40H2,1H3,(H,41,45)/t30-,33+/m0/s1.

What are the key properties of (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide?

(2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide has a molecular weight of 690.31 g/mol, XLogP of 2.37, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide is sourced from PubChem (CID 177236786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).