(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C37H49N5O3 — CID 91898377

IUPAC(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESC/C(=N\[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H49N5O3/c1-26(39-35-32-15-9-8-14-29(32)21-34(35)44)30(19-27-11-6-5-7-12-27)20-31(43)24-42-18-17-41(23-28-13-10-16-38-22-28)25-33(42)36(45)40-37(2,3)4/h5-16,22,30-31,33-35,43-44H,17-21,23-25H2,1-4H3,(H,40,45)/b39-26+/t30-,31-,33-,34+,35-/m0/s1
InChIKeyZZZPCZNJLJHHEX-ILDSKVBQSA-N
MW611.83 g/mol
LogP4.21
Rot. Bonds11

About (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 91898377) has the molecular formula C37H49N5O3 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
PubChem CID91898377
Molecular FormulaC37H49N5O3
Molecular Weight611.83 g/mol
Exact Mass611.38
IUPAC Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESC/C(=N\[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H49N5O3/c1-26(39-35-32-15-9-8-14-29(32)21-34(35)44)30(19-27-11-6-5-7-12-27)20-31(43)24-42-18-17-41(23-28-13-10-16-38-22-28)25-33(42)36(45)40-37(2,3)4/h5-16,22,30-31,33-35,43-44H,17-21,23-25H2,1-4H3,(H,40,45)/b39-26+/t30-,31-,33-,34+,35-/m0/s1
InChIKeyZZZPCZNJLJHHEX-ILDSKVBQSA-N
XLogP4.21
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 91898377) is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is C/C(=N\[C@H]1c2ccccc2C[C@H]1O)[C@@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The InChIKey is ZZZPCZNJLJHHEX-ILDSKVBQSA-N. The full InChI is InChI=1S/C37H49N5O3/c1-26(39-35-32-15-9-8-14-29(32)21-34(35)44)30(19-27-11-6-5-7-12-27)20-31(43)24-42-18-17-41(23-28-13-10-16-38-22-28)25-33(42)36(45)40-37(2,3)4/h5-16,22,30-31,33-35,43-44H,17-21,23-25H2,1-4H3,(H,40,45)/b39-26+/t30-,31-,33-,34+,35-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 611.83 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino]hexyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 91898377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).