N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide

C31H43N3O5 — CID 59512323

About N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide

N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 59512323) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
• PubChem CID: 59512323
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C2Cc3ccccc3C2)C(C)C)ccc1OC
• InChI: InChI=1S/C31H43N3O5/c1-21(2)34(31(36)24-10-11-28(38-4)29(16-24)39-13-7-12-37-3)20-27-18-32-17-26(27)19-33-30(35)25-14-22-8-5-6-9-23(22)15-25/h5-6,8-11,16,21,25-27,32H,7,12-15,17-20H2,1-4H3,(H,33,35)/t26-,27-/m0/s1
• InChIKey: JSPQWXGZYAOSEL-SVBPBHIXSA-N
• XLogP: 3.33
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide?

The IUPAC name of N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide (CID 59512323) is N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide?

The canonical SMILES for N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(=O)C2Cc3ccccc3C2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide?

The InChIKey is JSPQWXGZYAOSEL-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-21(2)34(31(36)24-10-11-28(38-4)29(16-24)39-13-7-12-37-3)20-27-18-32-17-26(27)19-33-30(35)25-14-22-8-5-6-9-23(22)15-25/h5-6,8-11,16,21,25-27,32H,7,12-15,17-20H2,1-4H3,(H,33,35)/t26-,27-/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide?

N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide is sourced from PubChem (CID 59512323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).