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

C31H49N3O6 — CID 68618516

IUPAC[(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)O[C@@H]2CCCOC2)C2CC2)C(C)C)cc1OCCCOC
InChIInChI=1S/C31H49N3O6/c1-5-23-9-10-24(16-29(23)39-15-7-13-37-4)30(35)33(22(2)3)19-25-17-32-18-26(25)20-34(27-11-12-27)31(36)40-28-8-6-14-38-21-28/h9-10,16,22,25-28,32H,5-8,11-15,17-21H2,1-4H3/t25-,26-,28+/m0/s1
InChIKeyVEZLXZGJIPGNPM-UNCTUWKVSA-N
MW559.75 g/mol
LogP4.13
Rot. Bonds14

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

[(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 68618516) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name[(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID68618516
Molecular FormulaC31H49N3O6
Molecular Weight559.75 g/mol
Exact Mass559.36
IUPAC Name[(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)O[C@@H]2CCCOC2)C2CC2)C(C)C)cc1OCCCOC
InChIInChI=1S/C31H49N3O6/c1-5-23-9-10-24(16-29(23)39-15-7-13-37-4)30(35)33(22(2)3)19-25-17-32-18-26(25)20-34(27-11-12-27)31(36)40-28-8-6-14-38-21-28/h9-10,16,22,25-28,32H,5-8,11-15,17-21H2,1-4H3/t25-,26-,28+/m0/s1
InChIKeyVEZLXZGJIPGNPM-UNCTUWKVSA-N
XLogP4.13
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 54.13
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-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 68618516) is [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)O[C@@H]2CCCOC2)C2CC2)C(C)C)cc1OCCCOC.
What is the InChIKey of [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is VEZLXZGJIPGNPM-UNCTUWKVSA-N. The full InChI is InChI=1S/C31H49N3O6/c1-5-23-9-10-24(16-29(23)39-15-7-13-37-4)30(35)33(22(2)3)19-25-17-32-18-26(25)20-34(27-11-12-27)31(36)40-28-8-6-14-38-21-28/h9-10,16,22,25-28,32H,5-8,11-15,17-21H2,1-4H3/t25-,26-,28+/m0/s1.
What are the key properties of [(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
[(3R)-oxan-3-yl] N-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 559.75 g/mol, XLogP of 4.13, 14 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-cyclopropyl-N-[[(3S,4S)-4-[[[4-ethyl-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68618516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).