3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C39H45FN4O5 — CID 72949355

About 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949355) has the molecular formula C39H45FN4O5 and a molecular weight of 668.81 g/mol. Its IUPAC name is 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 72949355
• Molecular Formula: C39H45FN4O5
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.34
• IUPAC Name: 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
• SMILES: N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCOCc4ccccc4)cc3c2)CC1
• InChI: InChI=1S/C39H45FN4O5/c40-24-33(41)28-12-14-29(15-13-28)38(46)44-19-18-32(27-10-5-2-6-11-27)36(44)37(45)42-31-16-17-34-30(22-31)23-35(43-34)39(47)49-21-7-20-48-25-26-8-3-1-4-9-26/h1-6,8-11,16-17,22-23,28-29,32-33,36,43H,7,12-15,18-21,24-25,41H2,(H,42,45)/t28?,29?,32-,33-,36+/m1/s1
• InChIKey: VQJKBSYUCZANDB-ABAAYMEMSA-N
• XLogP: 6.36
• TPSA: 126.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949355) is 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCOCc4ccccc4)cc3c2)CC1.

What is the InChIKey of 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The InChIKey is VQJKBSYUCZANDB-ABAAYMEMSA-N. The full InChI is InChI=1S/C39H45FN4O5/c40-24-33(41)28-12-14-29(15-13-28)38(46)44-19-18-32(27-10-5-2-6-11-27)36(44)37(45)42-31-16-17-34-30(22-31)23-35(43-34)39(47)49-21-7-20-48-25-26-8-3-1-4-9-26/h1-6,8-11,16-17,22-23,28-29,32-33,36,43H,7,12-15,18-21,24-25,41H2,(H,42,45)/t28?,29?,32-,33-,36+/m1/s1.

What are the key properties of 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 668.81 g/mol, XLogP of 6.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72949355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).