N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide

C29H37N5O4 — CID 123850915

IUPACN-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide
SMILESCCCN(C(=O)CC(O)C(=O)Nc1ccc2c(c1)CN=C2N)c1ccc(C)c(N(CC2CC2)C(=O)CC)c1
InChIInChI=1S/C29H37N5O4/c1-4-12-33(22-10-6-18(3)24(14-22)34(26(36)5-2)17-19-7-8-19)27(37)15-25(35)29(38)32-21-9-11-23-20(13-21)16-31-28(23)30/h6,9-11,13-14,19,25,35H,4-5,7-8,12,15-17H2,1-3H3,(H2,30,31)(H,32,38)
InChIKeyWUOQKPONORGFLV-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.50
Rot. Bonds11

About N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide

N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide (PubChem CID 123850915) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide.

Molecular Properties

Compound NameN-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide
PubChem CID123850915
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC NameN-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide
SMILESCCCN(C(=O)CC(O)C(=O)Nc1ccc2c(c1)CN=C2N)c1ccc(C)c(N(CC2CC2)C(=O)CC)c1
InChIInChI=1S/C29H37N5O4/c1-4-12-33(22-10-6-18(3)24(14-22)34(26(36)5-2)17-19-7-8-19)27(37)15-25(35)29(38)32-21-9-11-23-20(13-21)16-31-28(23)30/h6,9-11,13-14,19,25,35H,4-5,7-8,12,15-17H2,1-3H3,(H2,30,31)(H,32,38)
InChIKeyWUOQKPONORGFLV-UHFFFAOYSA-N
XLogP3.50
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide?
The IUPAC name of N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide (CID 123850915) is N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide.
What is the SMILES notation for N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide?
The canonical SMILES for N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide is CCCN(C(=O)CC(O)C(=O)Nc1ccc2c(c1)CN=C2N)c1ccc(C)c(N(CC2CC2)C(=O)CC)c1.
What is the InChIKey of N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide?
The InChIKey is WUOQKPONORGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-12-33(22-10-6-18(3)24(14-22)34(26(36)5-2)17-19-7-8-19)27(37)15-25(35)29(38)32-21-9-11-23-20(13-21)16-31-28(23)30/h6,9-11,13-14,19,25,35H,4-5,7-8,12,15-17H2,1-3H3,(H2,30,31)(H,32,38).
What are the key properties of N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide?
N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide has a molecular weight of 519.65 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide is sourced from PubChem (CID 123850915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).