[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C26H42N4O6 — CID 59272064

About [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 59272064) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 59272064
• Molecular Formula: C26H42N4O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.31
• IUPAC Name: [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NC[C@@H]2CCCN2)C(C)C)ccc1OC
• InChI: InChI=1S/C26H42N4O6/c1-18(2)30(25(31)19-8-9-22(34-4)23(13-19)35-12-6-11-33-3)17-20-14-27-16-24(20)36-26(32)29-15-21-7-5-10-28-21/h8-9,13,18,20-21,24,27-28H,5-7,10-12,14-17H2,1-4H3,(H,29,32)/t20-,21-,24+/m0/s1
• InChIKey: XPKJFYHQCDDDST-AWRGLXIESA-N
• XLogP: 2.03
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
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 [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 59272064) is [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

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

The canonical SMILES for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NC[C@@H]2CCCN2)C(C)C)ccc1OC.

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

The InChIKey is XPKJFYHQCDDDST-AWRGLXIESA-N. The full InChI is InChI=1S/C26H42N4O6/c1-18(2)30(25(31)19-8-9-22(34-4)23(13-19)35-12-6-11-33-3)17-20-14-27-16-24(20)36-26(32)29-15-21-7-5-10-28-21/h8-9,13,18,20-21,24,27-28H,5-7,10-12,14-17H2,1-4H3,(H,29,32)/t20-,21-,24+/m0/s1.

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

[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 2.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 59272064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).