(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide

C23H29N5O4 — CID 70329597

IUPAC(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESNc1ncccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C23H29N5O4/c24-21-18(6-3-9-25-21)27-10-7-15(8-11-27)12-26-22(31)19(29)20(30)23(32)28-13-16-4-1-2-5-17(16)14-28/h1-6,9,15,19-20,29-30H,7-8,10-14H2,(H2,24,25)(H,26,31)/t19-,20-/m1/s1
InChIKeyKSKYVELIGYJQMQ-WOJBJXKFSA-N
MW439.52 g/mol
LogP0.26
Rot. Bonds6

About (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70329597) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
PubChem CID70329597
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESNc1ncccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C23H29N5O4/c24-21-18(6-3-9-25-21)27-10-7-15(8-11-27)12-26-22(31)19(29)20(30)23(32)28-13-16-4-1-2-5-17(16)14-28/h1-6,9,15,19-20,29-30H,7-8,10-14H2,(H2,24,25)(H,26,31)/t19-,20-/m1/s1
InChIKeyKSKYVELIGYJQMQ-WOJBJXKFSA-N
XLogP0.26
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (CID 70329597) is (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is Nc1ncccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.
What is the InChIKey of (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is KSKYVELIGYJQMQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29N5O4/c24-21-18(6-3-9-25-21)27-10-7-15(8-11-27)12-26-22(31)19(29)20(30)23(32)28-13-16-4-1-2-5-17(16)14-28/h1-6,9,15,19-20,29-30H,7-8,10-14H2,(H2,24,25)(H,26,31)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 439.52 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70329597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).