(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C39H47N5O8 — CID 6671343

IUPAC(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C39H47N5O8/c1-4-51-39-30(18-20-49-22-23-50-21-19-45)31(35-26(2)43(3)44(38(35)48)29-10-6-5-7-11-29)24-34(52-39)37(47)41-25-27-14-16-28(17-15-27)36(46)42-33-13-9-8-12-32(33)40/h5-17,24,30-31,39,45H,4,18-23,25,40H2,1-3H3,(H,41,47)(H,42,46)/t30-,31+,39-/m1/s1
InChIKeyBUKQLBWWFWBXIE-DMGKDQJYSA-N
MW713.83 g/mol
LogP4.03
Rot. Bonds17

About (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671343) has the molecular formula C39H47N5O8 and a molecular weight of 713.83 g/mol. Its IUPAC name is (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671343
Molecular FormulaC39H47N5O8
Molecular Weight713.83 g/mol
Exact Mass713.34
IUPAC Name(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C39H47N5O8/c1-4-51-39-30(18-20-49-22-23-50-21-19-45)31(35-26(2)43(3)44(38(35)48)29-10-6-5-7-11-29)24-34(52-39)37(47)41-25-27-14-16-28(17-15-27)36(46)42-33-13-9-8-12-32(33)40/h5-17,24,30-31,39,45H,4,18-23,25,40H2,1-3H3,(H,41,47)(H,42,46)/t30-,31+,39-/m1/s1
InChIKeyBUKQLBWWFWBXIE-DMGKDQJYSA-N
XLogP4.03
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668533
(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668426
N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4175815
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667246
methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 4048899
methyl 4-[(2S,3S,4R)-6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671584
(2S,3S,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671664
prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671351
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671674
4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 6671028
N-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 4175367
methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668360

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671343) is (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO.
What is the InChIKey of (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is BUKQLBWWFWBXIE-DMGKDQJYSA-N. The full InChI is InChI=1S/C39H47N5O8/c1-4-51-39-30(18-20-49-22-23-50-21-19-45)31(35-26(2)43(3)44(38(35)48)29-10-6-5-7-11-29)24-34(52-39)37(47)41-25-27-14-16-28(17-15-27)36(46)42-33-13-9-8-12-32(33)40/h5-17,24,30-31,39,45H,4,18-23,25,40H2,1-3H3,(H,41,47)(H,42,46)/t30-,31+,39-/m1/s1.
What are the key properties of (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 713.83 g/mol, XLogP of 4.03, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).