4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

About 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59512476) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID	59512476
Molecular Formula	C29H49N3O6
Molecular Weight	535.73 g/mol
Exact Mass	535.36
IUPAC Name	4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)[C@H](CC(C)C)OC)C(C)C)ccc1OC
InChI	InChI=1S/C29H49N3O6/c1-20(2)14-27(37-8)29(34)31(5)18-23-16-30-17-24(23)19-32(21(3)4)28(33)22-10-11-25(36-7)26(15-22)38-13-9-12-35-6/h10-11,15,20-21,23-24,27,30H,9,12-14,16-19H2,1-8H3/t23-,24-,27-/m0/s1
InChIKey	HIVAAAWJKJLMDW-DPZBCOQUSA-N
XLogP	3.32
TPSA	89.57 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59512476) is 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)[C@H](CC(C)C)OC)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is HIVAAAWJKJLMDW-DPZBCOQUSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-20(2)14-27(37-8)29(34)31(5)18-23-16-30-17-24(23)19-32(21(3)4)28(33)22-10-11-25(36-7)26(15-22)38-13-9-12-35-6/h10-11,15,20-21,23-24,27,30H,9,12-14,16-19H2,1-8H3/t23-,24-,27-/m0/s1.

What are the key properties of 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 535.73 g/mol, XLogP of 3.32, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[(3S,4S)-4-[[[(2S)-2-methoxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).