N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide

C22H35ClN2O6 — CID 70310641

IUPACN-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide
SMILESCOCCOC[C@H](Cl)CN(COC)C(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccoc1
InChIInChI=1S/C22H35ClN2O6/c1-22(7-4-5-8-22)12-19(24-20(26)17-6-9-30-14-17)21(27)25(16-29-3)13-18(23)15-31-11-10-28-2/h6,9,14,18-19H,4-5,7-8,10-13,15-16H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyPHAAGZKOTJHVRK-MOPGFXCFSA-N
MW458.98 g/mol
LogP3.05
Rot. Bonds14

About N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide

N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide (PubChem CID 70310641) has the molecular formula C22H35ClN2O6 and a molecular weight of 458.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide
PubChem CID70310641
Molecular FormulaC22H35ClN2O6
Molecular Weight458.98 g/mol
Exact Mass458.22
IUPAC NameN-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide
SMILESCOCCOC[C@H](Cl)CN(COC)C(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccoc1
InChIInChI=1S/C22H35ClN2O6/c1-22(7-4-5-8-22)12-19(24-20(26)17-6-9-30-14-17)21(27)25(16-29-3)13-18(23)15-31-11-10-28-2/h6,9,14,18-19H,4-5,7-8,10-13,15-16H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyPHAAGZKOTJHVRK-MOPGFXCFSA-N
XLogP3.05
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide (CID 70310641) is N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide is COCCOC[C@H](Cl)CN(COC)C(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccoc1.
What is the InChIKey of N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide?
The InChIKey is PHAAGZKOTJHVRK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H35ClN2O6/c1-22(7-4-5-8-22)12-19(24-20(26)17-6-9-30-14-17)21(27)25(16-29-3)13-18(23)15-31-11-10-28-2/h6,9,14,18-19H,4-5,7-8,10-13,15-16H2,1-3H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide?
N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide has a molecular weight of 458.98 g/mol, XLogP of 3.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-2-chloro-3-(2-methoxyethoxy)propyl]-(methoxymethyl)amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 70310641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).