N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide

C62H64N10O6 — CID 87861704

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3.C30H33N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21;1-30(2,3)22-8-10-23(11-9-22)35-24(18-26(34-35)21-5-4-16-32-19-21)12-15-28(37)33-27(29(31)38)17-20-6-13-25(36)14-7-20/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40);4-11,13-14,16,18-19,27,36H,12,15,17H2,1-3H3,(H2,31,38)(H,33,37)/t29-;27-/m00/s1
InChIKeyBUBOCHKUJIOAJZ-MAQWPABXSA-N
MW1045.26 g/mol
LogP9.18
Rot. Bonds19

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 87861704) has the molecular formula C62H64N10O6 and a molecular weight of 1045.26 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
PubChem CID87861704
Molecular FormulaC62H64N10O6
Molecular Weight1045.26 g/mol
Exact Mass1044.50
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3.C30H33N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21;1-30(2,3)22-8-10-23(11-9-22)35-24(18-26(34-35)21-5-4-16-32-19-21)12-15-28(37)33-27(29(31)38)17-20-6-13-25(36)14-7-20/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40);4-11,13-14,16,18-19,27,36H,12,15,17H2,1-3H3,(H2,31,38)(H,33,37)/t29-;27-/m00/s1
InChIKeyBUBOCHKUJIOAJZ-MAQWPABXSA-N
XLogP9.18
TPSA246.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.26
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide (CID 87861704) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is BUBOCHKUJIOAJZ-MAQWPABXSA-N. The full InChI is InChI=1S/C32H31N5O3.C30H33N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21;1-30(2,3)22-8-10-23(11-9-22)35-24(18-26(34-35)21-5-4-16-32-19-21)12-15-28(37)33-27(29(31)38)17-20-6-13-25(36)14-7-20/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40);4-11,13-14,16,18-19,27,36H,12,15,17H2,1-3H3,(H2,31,38)(H,33,37)/t29-;27-/m00/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 1045.26 g/mol, XLogP of 9.18, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide;(2S)-2-[3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]propanoylamino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 87861704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).