propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate

C38H44N6O4 — CID 123433318

About propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 123433318) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 123433318
• Molecular Formula: C38H44N6O4
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.34
• IUPAC Name: propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)OC(=O)c1cccnc1N1CCC(c2ccc([C@@H]3CCN(c4ncccc4C(=O)OC(C)C)/C3=N\C3CC3)cc2)/C1=N/C1CC1
• InChI: InChI=1S/C38H44N6O4/c1-23(2)47-37(45)31-7-5-19-39-33(31)43-21-17-29(35(43)41-27-13-14-27)25-9-11-26(12-10-25)30-18-22-44(36(30)42-28-15-16-28)34-32(8-6-20-40-34)38(46)48-24(3)4/h5-12,19-20,23-24,27-30H,13-18,21-22H2,1-4H3/b41-35-,42-36-/t29-,30?/m0/s1
• InChIKey: BWWHUPWBFWOJOG-QWQRQMIDSA-N
• XLogP: 6.72
• TPSA: 109.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 123433318) is propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCC(c2ccc([C@@H]3CCN(c4ncccc4C(=O)OC(C)C)/C3=N\C3CC3)cc2)/C1=N/C1CC1.

What is the InChIKey of propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?

The InChIKey is BWWHUPWBFWOJOG-QWQRQMIDSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-23(2)47-37(45)31-7-5-19-39-33(31)43-21-17-29(35(43)41-27-13-14-27)25-9-11-26(12-10-25)30-18-22-44(36(30)42-28-15-16-28)34-32(8-6-20-40-34)38(46)48-24(3)4/h5-12,19-20,23-24,27-30H,13-18,21-22H2,1-4H3/b41-35-,42-36-/t29-,30?/m0/s1.

What are the key properties of propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-cyclopropylimino-3-[4-[(3S)-2-cyclopropylimino-1-(3-propan-2-yloxycarbonyl-2-pyridinyl)pyrrolidin-3-yl]phenyl]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123433318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).