N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C29H42N4O5 — CID 59272190

About N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59272190) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 59272190
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCC(=O)NCc2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C29H42N4O5/c1-21(2)33(29(35)23-11-12-26(37-4)27(15-23)38-14-8-13-36-3)20-24-17-30-18-25(24)31-19-28(34)32-16-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,30-31H,8,13-14,16-20H2,1-4H3,(H,32,34)/t24-,25+/m0/s1
• InChIKey: MFWQUPLHCHHBOF-LOSJGSFVSA-N
• XLogP: 2.46
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
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 N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59272190) is N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCC(=O)NCc2ccccc2)C(C)C)ccc1OC.

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

The InChIKey is MFWQUPLHCHHBOF-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-21(2)33(29(35)23-11-12-26(37-4)27(15-23)38-14-8-13-36-3)20-24-17-30-18-25(24)31-19-28(34)32-16-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,30-31H,8,13-14,16-20H2,1-4H3,(H,32,34)/t24-,25+/m0/s1.

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

N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 526.68 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).