1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid

C46H58N4O7 — CID 58005525

About 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid

1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 58005525) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58005525
• Molecular Formula: C46H58N4O7
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.43
• IUPAC Name: 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCCN4CCCC4C(=O)O)cc3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C46H58N4O7/c1-46(2,3)57-45(54)49-24-21-38(34-11-7-10-33(28-34)32-15-19-37(20-16-32)56-27-25-47-22-8-14-42(47)44(52)53)40(31-49)43(51)50(36-17-18-36)30-35-29-48(23-9-26-55-4)41-13-6-5-12-39(35)41/h5-7,10-13,15-16,19-20,28-29,36,38,40,42H,8-9,14,17-18,21-27,30-31H2,1-4H3,(H,52,53)/t38-,40+,42?/m1/s1
• InChIKey: MXGBVGZUVCMXQD-IAJQDCSVSA-N
• XLogP: 7.80
• TPSA: 113.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 58005525) is 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCCN4CCCC4C(=O)O)cc3)c2)C2CC2)c2ccccc21.

What is the InChIKey of 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MXGBVGZUVCMXQD-IAJQDCSVSA-N. The full InChI is InChI=1S/C46H58N4O7/c1-46(2,3)57-45(54)49-24-21-38(34-11-7-10-33(28-34)32-15-19-37(20-16-32)56-27-25-47-22-8-14-42(47)44(52)53)40(31-49)43(51)50(36-17-18-36)30-35-29-48(23-9-26-55-4)41-13-6-5-12-39(35)41/h5-7,10-13,15-16,19-20,28-29,36,38,40,42H,8-9,14,17-18,21-27,30-31H2,1-4H3,(H,52,53)/t38-,40+,42?/m1/s1.

What are the key properties of 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid?

1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 778.99 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58005525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).