tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate

C45H55N3O6 — CID 58483792

About tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 58483792) has the molecular formula C45H55N3O6 and a molecular weight of 733.95 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 58483792
• Molecular Formula: C45H55N3O6
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.41
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)C1CCCN1CCCOc1ccc(-c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N(CC3=CCc4ccccc43)C3CC3)c2)cc1
• InChI: InChI=1S/C45H55N3O6/c1-45(2,3)54-44(51)47-26-23-39(40(30-47)42(49)48(36-19-20-36)29-35-16-15-32-10-5-6-13-38(32)35)34-12-7-11-33(28-34)31-17-21-37(22-18-31)53-27-9-25-46-24-8-14-41(46)43(50)52-4/h5-7,10-13,16-18,21-22,28,36,39-41H,8-9,14-15,19-20,23-27,29-30H2,1-4H3/t39-,40+,41?/m1/s1
• InChIKey: HNACFRKOJPGSPZ-IQOXCYNKSA-N
• XLogP: 7.73
• TPSA: 88.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate (CID 58483792) is tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate is COC(=O)C1CCCN1CCCOc1ccc(-c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N(CC3=CCc4ccccc43)C3CC3)c2)cc1.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The InChIKey is HNACFRKOJPGSPZ-IQOXCYNKSA-N. The full InChI is InChI=1S/C45H55N3O6/c1-45(2,3)54-44(51)47-26-23-39(40(30-47)42(49)48(36-19-20-36)29-35-16-15-32-10-5-6-13-38(32)35)34-12-7-11-33(28-34)31-17-21-37(22-18-31)53-27-9-25-46-24-8-14-41(46)43(50)52-4/h5-7,10-13,16-18,21-22,28,36,39-41H,8-9,14-15,19-20,23-27,29-30H2,1-4H3/t39-,40+,41?/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 733.95 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58483792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).