(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate

C64H81F6N9O10 — CID 157317167

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)c2cc3cnccc3o2)C[C@H]1C(=O)NC(CF)(CF)CF.CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NC(CF)(CF)CF)C1
InChIInChI=1S/C40H48F3N5O6.C24H33F3N4O4/c1-39(2,35-18-28-19-44-13-12-33(28)54-35)48-15-14-47(31(21-48)38(52)46-40(23-41,24-42)25-43)20-29(49)17-27(16-26-8-4-3-5-9-26)37(51)45-36-30-10-6-7-11-34(30)53-22-32(36)50;1-22(2,3)35-21(33)31-9-8-30(12-17(31)20(32)29-24(13-25,14-26)15-27)23(4,5)19-10-16-11-28-7-6-18(16)34-19/h3-13,18-19,27,29,31-32,36,49-50H,14-17,20-25H2,1-2H3,(H,45,51)(H,46,52);6-7,10-11,17H,8-9,12-15H2,1-5H3,(H,29,32)/t27-,29+,31+,32-,36+;17-/m10/s1
InChIKeyBDSVELMJFNOPAT-JOJZUDDASA-N
MW1250.39 g/mol
LogP7.78
Rot. Bonds22

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 157317167) has the molecular formula C64H81F6N9O10 and a molecular weight of 1250.39 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate
PubChem CID157317167
Molecular FormulaC64H81F6N9O10
Molecular Weight1250.39 g/mol
Exact Mass1249.60
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)c2cc3cnccc3o2)C[C@H]1C(=O)NC(CF)(CF)CF.CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NC(CF)(CF)CF)C1
InChIInChI=1S/C40H48F3N5O6.C24H33F3N4O4/c1-39(2,35-18-28-19-44-13-12-33(28)54-35)48-15-14-47(31(21-48)38(52)46-40(23-41,24-42)25-43)20-29(49)17-27(16-26-8-4-3-5-9-26)37(51)45-36-30-10-6-7-11-34(30)53-22-32(36)50;1-22(2,3)35-21(33)31-9-8-30(12-17(31)20(32)29-24(13-25,14-26)15-27)23(4,5)19-10-16-11-28-7-6-18(16)34-19/h3-13,18-19,27,29,31-32,36,49-50H,14-17,20-25H2,1-2H3,(H,45,51)(H,46,52);6-7,10-11,17H,8-9,12-15H2,1-5H3,(H,29,32)/t27-,29+,31+,32-,36+;17-/m10/s1
InChIKeyBDSVELMJFNOPAT-JOJZUDDASA-N
XLogP7.78
TPSA228.31 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.39
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate (CID 157317167) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(C)c2cc3cnccc3o2)C[C@H]1C(=O)NC(CF)(CF)CF.CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NC(CF)(CF)CF)C1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is BDSVELMJFNOPAT-JOJZUDDASA-N. The full InChI is InChI=1S/C40H48F3N5O6.C24H33F3N4O4/c1-39(2,35-18-28-19-44-13-12-33(28)54-35)48-15-14-47(31(21-48)38(52)46-40(23-41,24-42)25-43)20-29(49)17-27(16-26-8-4-3-5-9-26)37(51)45-36-30-10-6-7-11-34(30)53-22-32(36)50;1-22(2,3)35-21(33)31-9-8-30(12-17(31)20(32)29-24(13-25,14-26)15-27)23(4,5)19-10-16-11-28-7-6-18(16)34-19/h3-13,18-19,27,29,31-32,36,49-50H,14-17,20-25H2,1-2H3,(H,45,51)(H,46,52);6-7,10-11,17H,8-9,12-15H2,1-5H3,(H,29,32)/t27-,29+,31+,32-,36+;17-/m10/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 1250.39 g/mol, XLogP of 7.78, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide;tert-butyl (2S)-2-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 157317167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).