(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate

C52H51F5N4O7 — CID 59831437

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate (PubChem CID 59831437) has the molecular formula C52H51F5N4O7 and a molecular weight of 938.99 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
• PubChem CID: 59831437
• Molecular Formula: C52H51F5N4O7
• Molecular Weight: 938.99 g/mol
• Exact Mass: 938.37
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
• SMILES: CNCCC[C@H](N)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C52H51F5N4O7/c1-59-24-12-19-39(58)50(62)61-41(51(63)67-31-34-17-10-5-11-18-34)28-38-26-36(21-23-43(38)66-30-33-15-8-4-9-16-33)35-20-22-42(65-29-32-13-6-3-7-14-32)37(25-35)27-40(60-2)52(64)68-49-47(56)45(54)44(53)46(55)48(49)57/h3-11,13-18,20-23,25-26,39-41,59-60H,12,19,24,27-31,58H2,1-2H3,(H,61,62)/t39-,40-,41-/m0/s1
• InChIKey: JOQCOXAWIZVFIS-YKXUKSTASA-N
• XLogP: 8.04
• TPSA: 150.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.99
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate (CID 59831437) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate is CNCCC[C@H](N)C(=O)N[C@@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate?

The InChIKey is JOQCOXAWIZVFIS-YKXUKSTASA-N. The full InChI is InChI=1S/C52H51F5N4O7/c1-59-24-12-19-39(58)50(62)61-41(51(63)67-31-34-17-10-5-11-18-34)28-38-26-36(21-23-43(38)66-30-33-15-8-4-9-16-33)35-20-22-42(65-29-32-13-6-3-7-14-32)37(25-35)27-40(60-2)52(64)68-49-47(56)45(54)44(53)46(55)48(49)57/h3-11,13-18,20-23,25-26,39-41,59-60H,12,19,24,27-31,58H2,1-2H3,(H,61,62)/t39-,40-,41-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate has a molecular weight of 938.99 g/mol, XLogP of 8.04, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate is sourced from PubChem (CID 59831437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).