N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C35H46N4O5 — CID 91043513

IUPACN-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Nc2cccc3ccccc23)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C35H46N4O5/c1-24(2)38(34(40)26-13-16-32(43-4)33(19-26)44-18-8-17-42-3)22-27-20-36-21-28(27)23-39(29-14-15-29)35(41)37-31-12-7-10-25-9-5-6-11-30(25)31/h5-7,9-13,16,19,24,27-29,36H,8,14-15,17-18,20-23H2,1-4H3,(H,37,41)/t27-,28+/m0/s1
InChIKeyNMOGWZRLTKOPDS-WUFINQPMSA-N
MW602.78 g/mol
LogP5.65
Rot. Bonds14

About N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 91043513) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID91043513
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC NameN-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Nc2cccc3ccccc23)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C35H46N4O5/c1-24(2)38(34(40)26-13-16-32(43-4)33(19-26)44-18-8-17-42-3)22-27-20-36-21-28(27)23-39(29-14-15-29)35(41)37-31-12-7-10-25-9-5-6-11-30(25)31/h5-7,9-13,16,19,24,27-29,36H,8,14-15,17-18,20-23H2,1-4H3,(H,37,41)/t27-,28+/m0/s1
InChIKeyNMOGWZRLTKOPDS-WUFINQPMSA-N
XLogP5.65
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 91043513) is N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@H]2CN(C(=O)Nc2cccc3ccccc23)C2CC2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is NMOGWZRLTKOPDS-WUFINQPMSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-24(2)38(34(40)26-13-16-32(43-4)33(19-26)44-18-8-17-42-3)22-27-20-36-21-28(27)23-39(29-14-15-29)35(41)37-31-12-7-10-25-9-5-6-11-30(25)31/h5-7,9-13,16,19,24,27-29,36H,8,14-15,17-18,20-23H2,1-4H3,(H,37,41)/t27-,28+/m0/s1.
What are the key properties of N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 602.78 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-4-[[cyclopropyl(naphthalen-1-ylcarbamoyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 91043513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).