(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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide

C37H46F2N4O4 — CID 5479512

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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C37H46F2N4O4/c1-37(2,3)41-36(47)32-23-42(21-26-13-14-28(38)20-31(26)39)15-16-43(32)22-29(44)18-27(17-24-9-5-4-6-10-24)35(46)40-34-30-12-8-7-11-25(30)19-33(34)45/h4-14,20,27,29,32-34,44-45H,15-19,21-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/m1/s1
InChIKeyMXIJGNJMISLFIE-OUHNBOTBSA-N
MW648.80 g/mol
LogP3.75
Rot. Bonds11

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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide (PubChem CID 5479512) has the molecular formula C37H46F2N4O4 and a molecular weight of 648.80 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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
PubChem CID5479512
Molecular FormulaC37H46F2N4O4
Molecular Weight648.80 g/mol
Exact Mass648.35
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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C37H46F2N4O4/c1-37(2,3)41-36(47)32-23-42(21-26-13-14-28(38)20-31(26)39)15-16-43(32)22-29(44)18-27(17-24-9-5-4-6-10-24)35(46)40-34-30-12-8-7-11-25(30)19-33(34)45/h4-14,20,27,29,32-34,44-45H,15-19,21-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/m1/s1
InChIKeyMXIJGNJMISLFIE-OUHNBOTBSA-N
XLogP3.75
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.80
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide (CID 5479512) 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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)CCN1C[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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide?
The InChIKey is MXIJGNJMISLFIE-OUHNBOTBSA-N. The full InChI is InChI=1S/C37H46F2N4O4/c1-37(2,3)41-36(47)32-23-42(21-26-13-14-28(38)20-31(26)39)15-16-43(32)22-29(44)18-27(17-24-9-5-4-6-10-24)35(46)40-34-30-12-8-7-11-25(30)19-33(34)45/h4-14,20,27,29,32-34,44-45H,15-19,21-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34+/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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide has a molecular weight of 648.80 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 5479512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).