(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H45F3N6O5 — CID 15954469

IUPAC(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1cccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)c1
InChIInChI=1S/C39H45F3N6O5/c1-26-6-4-8-30(16-26)47-13-11-28(21-47)20-46-14-15-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-7-5-12-43-19-27)37(51)45-36-32-9-2-3-10-35(32)53-24-34(36)50/h2-13,16,19,21,29,31,33-34,36,49-50H,14-15,17-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
InChIKeyCRGBWRPKHYQBLG-SSWFPHBZSA-N
MW734.82 g/mol
LogP3.57
Rot. Bonds13

About (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15954469) has the molecular formula C39H45F3N6O5 and a molecular weight of 734.82 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID15954469
Molecular FormulaC39H45F3N6O5
Molecular Weight734.82 g/mol
Exact Mass734.34
IUPAC Name(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1cccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)c1
InChIInChI=1S/C39H45F3N6O5/c1-26-6-4-8-30(16-26)47-13-11-28(21-47)20-46-14-15-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-7-5-12-43-19-27)37(51)45-36-32-9-2-3-10-35(32)53-24-34(36)50/h2-13,16,19,21,29,31,33-34,36,49-50H,14-15,17-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
InChIKeyCRGBWRPKHYQBLG-SSWFPHBZSA-N
XLogP3.57
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.82
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-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)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15954469) is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1cccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)c1.
What is the InChIKey of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is CRGBWRPKHYQBLG-SSWFPHBZSA-N. The full InChI is InChI=1S/C39H45F3N6O5/c1-26-6-4-8-30(16-26)47-13-11-28(21-47)20-46-14-15-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-7-5-12-43-19-27)37(51)45-36-32-9-2-3-10-35(32)53-24-34(36)50/h2-13,16,19,21,29,31,33-34,36,49-50H,14-15,17-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 734.82 g/mol, XLogP of 3.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[[1-(3-methylphenyl)pyrrol-3-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15954469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).