butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate

C69H80N6O12 — CID 154970888

About butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate

butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 154970888) has the molecular formula C69H80N6O12 and a molecular weight of 1185.43 g/mol. Its IUPAC name is butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 154970888
• Molecular Formula: C69H80N6O12
• Molecular Weight: 1185.43 g/mol
• Exact Mass: 1184.58
• IUPAC Name: butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCOC(=O)CCOCCOCCOCCOc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
• InChI: InChI=1S/C69H80N6O12/c1-2-3-27-87-63(76)26-28-83-29-30-84-31-32-85-33-34-86-62-35-48(68(81)74-40-54(64(77)70-58-36-50(58)44-16-8-4-9-17-44)55(41-74)65(78)71-59-37-51(59)45-18-10-5-11-19-45)24-25-49(62)69(82)75-42-56(66(79)72-60-38-52(60)46-20-12-6-13-21-46)57(43-75)67(80)73-61-39-53(61)47-22-14-7-15-23-47/h4-25,35,50-61H,2-3,26-34,36-43H2,1H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+/m1/s1
• InChIKey: YRHVNKVLHHOGGN-OPFQCPAHSA-N
• XLogP: 6.91
• TPSA: 220.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.43
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 154970888) is butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCOC(=O)CCOCCOCCOCCOc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1.

What is the InChIKey of butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is YRHVNKVLHHOGGN-OPFQCPAHSA-N. The full InChI is InChI=1S/C69H80N6O12/c1-2-3-27-87-63(76)26-28-83-29-30-84-31-32-85-33-34-86-62-35-48(68(81)74-40-54(64(77)70-58-36-50(58)44-16-8-4-9-17-44)55(41-74)65(78)71-59-37-51(59)45-18-10-5-11-19-45)24-25-49(62)69(82)75-42-56(66(79)72-60-38-52(60)46-20-12-6-13-21-46)57(43-75)67(80)73-61-39-53(61)47-22-14-7-15-23-47/h4-25,35,50-61H,2-3,26-34,36-43H2,1H3,(H,70,77)(H,71,78)(H,72,79)(H,73,80)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+/m1/s1.

What are the key properties of butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate?

butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1185.43 g/mol, XLogP of 6.91, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 154970888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).