N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide

C28H45N3O5 — CID 59512301

About N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide

N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide (PubChem CID 59512301) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide
• PubChem CID: 59512301
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C2CCOCC2)C(C)C)ccc1C
• InChI: InChI=1S/C28H45N3O5/c1-20(2)31(28(33)23-8-7-21(3)26(15-23)36-12-6-11-34-5)19-25-17-29-16-24(25)18-30(4)27(32)22-9-13-35-14-10-22/h7-8,15,20,22,24-25,29H,6,9-14,16-19H2,1-5H3/t24-,25-/m0/s1
• InChIKey: AIVIKBFAPGFCDT-DQEYMECFSA-N
• XLogP: 2.98
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide?

The IUPAC name of N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide (CID 59512301) is N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide.

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

The canonical SMILES for N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C2CCOCC2)C(C)C)ccc1C.

What is the InChIKey of N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide?

The InChIKey is AIVIKBFAPGFCDT-DQEYMECFSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-20(2)31(28(33)23-8-7-21(3)26(15-23)36-12-6-11-34-5)19-25-17-29-16-24(25)18-30(4)27(32)22-9-13-35-14-10-22/h7-8,15,20,22,24-25,29H,6,9-14,16-19H2,1-5H3/t24-,25-/m0/s1.

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

N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide has a molecular weight of 503.68 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[[3-(3-methoxypropoxy)-4-methylbenzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 59512301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).