(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide

C31H43N3O4 — CID 5479519

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H43N3O4/c1-31(2,3)33-30(38)26-15-9-10-16-34(26)20-24(35)18-23(17-21-11-5-4-6-12-21)29(37)32-28-25-14-8-7-13-22(25)19-27(28)36/h4-8,11-14,23-24,26-28,35-36H,9-10,15-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,26+,27-,28+/m1/s1
InChIKeyVYIHZJSZTPZPBS-GMKPQLIGSA-N
MW521.70 g/mol
LogP3.14
Rot. Bonds9

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide (PubChem CID 5479519) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide
PubChem CID5479519
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C31H43N3O4/c1-31(2,3)33-30(38)26-15-9-10-16-34(26)20-24(35)18-23(17-21-11-5-4-6-12-21)29(37)32-28-25-14-8-7-13-22(25)19-27(28)36/h4-8,11-14,23-24,26-28,35-36H,9-10,15-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,26+,27-,28+/m1/s1
InChIKeyVYIHZJSZTPZPBS-GMKPQLIGSA-N
XLogP3.14
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide (CID 5479519) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide?
The InChIKey is VYIHZJSZTPZPBS-GMKPQLIGSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2,3)33-30(38)26-15-9-10-16-34(26)20-24(35)18-23(17-21-11-5-4-6-12-21)29(37)32-28-25-14-8-7-13-22(25)19-27(28)36/h4-8,11-14,23-24,26-28,35-36H,9-10,15-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,26+,27-,28+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperidine-2-carboxamide is sourced from PubChem (CID 5479519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).