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

C28H35F3N4O4 — CID 59108534

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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCNC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C28H35F3N4O4/c29-28(30,31)17-33-27(39)23-15-32-10-11-35(23)16-21(36)13-20(12-18-6-2-1-3-7-18)26(38)34-25-22-9-5-4-8-19(22)14-24(25)37/h1-9,20-21,23-25,32,36-37H,10-17H2,(H,33,39)(H,34,38)/t20-,21+,23+,24-,25+/m1/s1
InChIKeyOIIMYXPQADKVPO-UWMZSFRMSA-N
MW548.61 g/mol
LogP1.32
Rot. Bonds10

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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108534) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108534
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCNC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C28H35F3N4O4/c29-28(30,31)17-33-27(39)23-15-32-10-11-35(23)16-21(36)13-20(12-18-6-2-1-3-7-18)26(38)34-25-22-9-5-4-8-19(22)14-24(25)37/h1-9,20-21,23-25,32,36-37H,10-17H2,(H,33,39)(H,34,38)/t20-,21+,23+,24-,25+/m1/s1
InChIKeyOIIMYXPQADKVPO-UWMZSFRMSA-N
XLogP1.32
TPSA113.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 51.32
H-Bond Donors ≤ 55
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108534) 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCNC[C@H]1C(=O)NCC(F)(F)F.
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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is OIIMYXPQADKVPO-UWMZSFRMSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c29-28(30,31)17-33-27(39)23-15-32-10-11-35(23)16-21(36)13-20(12-18-6-2-1-3-7-18)26(38)34-25-22-9-5-4-8-19(22)14-24(25)37/h1-9,20-21,23-25,32,36-37H,10-17H2,(H,33,39)(H,34,38)/t20-,21+,23+,24-,25+/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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 1.32, 10 rotatable bonds, 5 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-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).