(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide

C36H45F2N5O4 — CID 5481045

About (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide

(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide (PubChem CID 5481045) has the molecular formula C36H45F2N5O4 and a molecular weight of 649.78 g/mol. Its IUPAC name is (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide
• PubChem CID: 5481045
• Molecular Formula: C36H45F2N5O4
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.34
• IUPAC Name: (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C36H45F2N5O4/c1-36(2,3)41-35(47)31-22-42(21-28-29(37)11-6-12-30(28)38)14-15-43(31)20-26(44)17-25(16-23-8-7-13-39-19-23)34(46)40-33-27-10-5-4-9-24(27)18-32(33)45/h4-13,19,25-26,31-33,44-45H,14-18,20-22H2,1-3H3,(H,40,46)(H,41,47)/t25-,26+,31+,32-,33+/m1/s1
• InChIKey: SGZKFBCCMDSJAH-ZBCLOIOMSA-N
• XLogP: 3.15
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide?

The IUPAC name of (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide (CID 5481045) is (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide?

The InChIKey is SGZKFBCCMDSJAH-ZBCLOIOMSA-N. The full InChI is InChI=1S/C36H45F2N5O4/c1-36(2,3)41-35(47)31-22-42(21-28-29(37)11-6-12-30(28)38)14-15-43(31)20-26(44)17-25(16-23-8-7-13-39-19-23)34(46)40-33-27-10-5-4-9-24(27)18-32(33)45/h4-13,19,25-26,31-33,44-45H,14-18,20-22H2,1-3H3,(H,40,46)(H,41,47)/t25-,26+,31+,32-,33+/m1/s1.

What are the key properties of (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide?

(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide has a molecular weight of 649.78 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide is sourced from PubChem (CID 5481045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).