[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

C29H47N3O6 — CID 68618212

IUPAC[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCCOC2)C(C)C)cc1OCCCOC
InChIInChI=1S/C29H47N3O6/c1-6-22-10-11-23(15-27(22)37-14-8-12-35-5)28(33)32(21(2)3)19-25-17-30-16-24(25)18-31(4)29(34)38-26-9-7-13-36-20-26/h10-11,15,21,24-26,30H,6-9,12-14,16-20H2,1-5H3/t24-,25-,26+/m0/s1
InChIKeyIGZKNSNXRFGVPI-KKUQBAQOSA-N
MW533.71 g/mol
LogP3.60
Rot. Bonds13

About [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 68618212) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID68618212
Molecular FormulaC29H47N3O6
Molecular Weight533.71 g/mol
Exact Mass533.35
IUPAC Name[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCCOC2)C(C)C)cc1OCCCOC
InChIInChI=1S/C29H47N3O6/c1-6-22-10-11-23(15-27(22)37-14-8-12-35-5)28(33)32(21(2)3)19-25-17-30-16-24(25)18-31(4)29(34)38-26-9-7-13-36-20-26/h10-11,15,21,24-26,30H,6-9,12-14,16-20H2,1-5H3/t24-,25-,26+/m0/s1
InChIKeyIGZKNSNXRFGVPI-KKUQBAQOSA-N
XLogP3.60
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 68618212) is [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCCOC2)C(C)C)cc1OCCCOC.
What is the InChIKey of [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is IGZKNSNXRFGVPI-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-6-22-10-11-23(15-27(22)37-14-8-12-35-5)28(33)32(21(2)3)19-25-17-30-16-24(25)18-31(4)29(34)38-26-9-7-13-36-20-26/h10-11,15,21,24-26,30H,6-9,12-14,16-20H2,1-5H3/t24-,25-,26+/m0/s1.
What are the key properties of [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
[(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 533.71 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxan-3-yl] N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68618212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).