methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H44N6O4 — CID 59616795

IUPACmethyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(C2CCC(c3ccc(N)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C
InChIInChI=1S/C38H44N6O4/c1-25(2)36(42-38(46)47-3)37(45)41-31-13-6-28(7-14-31)34-18-17-33(27-4-11-30(39)12-5-27)44(34)32-15-8-26(9-16-32)29-10-19-35(40-24-29)43-20-22-48-23-21-43/h4-16,19,24-25,33-34,36H,17-18,20-23,39H2,1-3H3,(H,41,45)(H,42,46)/t33?,34?,36-/m0/s1
InChIKeyHXFNUOMKLCGFHH-CIWSPXGVSA-N
MW648.81 g/mol
LogP6.57
Rot. Bonds9

About methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616795) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616795
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Namemethyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccc(C2CCC(c3ccc(N)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C
InChIInChI=1S/C38H44N6O4/c1-25(2)36(42-38(46)47-3)37(45)41-31-13-6-28(7-14-31)34-18-17-33(27-4-11-30(39)12-5-27)44(34)32-15-8-26(9-16-32)29-10-19-35(40-24-29)43-20-22-48-23-21-43/h4-16,19,24-25,33-34,36H,17-18,20-23,39H2,1-3H3,(H,41,45)(H,42,46)/t33?,34?,36-/m0/s1
InChIKeyHXFNUOMKLCGFHH-CIWSPXGVSA-N
XLogP6.57
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616795) is methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccc(C2CCC(c3ccc(N)cc3)N2c2ccc(-c3ccc(N4CCOCC4)nc3)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HXFNUOMKLCGFHH-CIWSPXGVSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-25(2)36(42-38(46)47-3)37(45)41-31-13-6-28(7-14-31)34-18-17-33(27-4-11-30(39)12-5-27)44(34)32-15-8-26(9-16-32)29-10-19-35(40-24-29)43-20-22-48-23-21-43/h4-16,19,24-25,33-34,36H,17-18,20-23,39H2,1-3H3,(H,41,45)(H,42,46)/t33?,34?,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 648.81 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[5-(4-aminophenyl)-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).