[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

C33H47N3O6 — CID 68630798

IUPAC[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCc3ccccc3C2)C(C)C)ccc1OC
InChIInChI=1S/C33H47N3O6/c1-23(2)36(32(37)26-12-14-30(40-5)31(18-26)41-16-8-15-39-4)22-28-20-34-19-27(28)21-35(3)33(38)42-29-13-11-24-9-6-7-10-25(24)17-29/h6-7,9-10,12,14,18,23,27-29,34H,8,11,13,15-17,19-22H2,1-5H3/t27-,28-,29+/m0/s1
InChIKeyBELNHRLKMXFWFS-YTCPBCGMSA-N
MW581.75 g/mol
LogP4.42
Rot. Bonds13

About [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 68630798) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
PubChem CID68630798
Molecular FormulaC33H47N3O6
Molecular Weight581.75 g/mol
Exact Mass581.35
IUPAC Name[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCc3ccccc3C2)C(C)C)ccc1OC
InChIInChI=1S/C33H47N3O6/c1-23(2)36(32(37)26-12-14-30(40-5)31(18-26)41-16-8-15-39-4)22-28-20-34-19-27(28)21-35(3)33(38)42-29-13-11-24-9-6-7-10-25(24)17-29/h6-7,9-10,12,14,18,23,27-29,34H,8,11,13,15-17,19-22H2,1-5H3/t27-,28-,29+/m0/s1
InChIKeyBELNHRLKMXFWFS-YTCPBCGMSA-N
XLogP4.42
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.75
LogP ≤ 54.42
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 [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 68630798) is [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)O[C@@H]2CCc3ccccc3C2)C(C)C)ccc1OC.
What is the InChIKey of [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is BELNHRLKMXFWFS-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-23(2)36(32(37)26-12-14-30(40-5)31(18-26)41-16-8-15-39-4)22-28-20-34-19-27(28)21-35(3)33(38)42-29-13-11-24-9-6-7-10-25(24)17-29/h6-7,9-10,12,14,18,23,27-29,34H,8,11,13,15-17,19-22H2,1-5H3/t27-,28-,29+/m0/s1.
What are the key properties of [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?
[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 581.75 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,2,3,4-tetrahydronaphthalen-2-yl] N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68630798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).