N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide

C44H55F5N4O8 — CID 159080915

IUPACN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide
SMILESCC(C)CC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)Cc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C44H55F5N4O8/c1-23(2)18-26(41(58)30(54)16-17-32(56)51-39(42(50)59)24-12-8-6-9-13-24)19-31(55)29-20-27(61-44(3,4)5)22-53(29)43(60)40(25-14-10-7-11-15-25)52-33(57)21-28-34(45)36(47)38(49)37(48)35(28)46/h6,8-9,12-13,23,25-27,29,39-40H,7,10-11,14-22H2,1-5H3,(H2,50,59)(H,51,56)(H,52,57)/t26?,27-,29+,39+,40+/m1/s1
InChIKeyKAVPFPBZEIQBDI-QGNBOGPYSA-N
MW862.93 g/mol
LogP5.66
Rot. Bonds19

About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide (PubChem CID 159080915) has the molecular formula C44H55F5N4O8 and a molecular weight of 862.93 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide
PubChem CID159080915
Molecular FormulaC44H55F5N4O8
Molecular Weight862.93 g/mol
Exact Mass862.39
IUPAC NameN-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide
SMILESCC(C)CC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)Cc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C44H55F5N4O8/c1-23(2)18-26(41(58)30(54)16-17-32(56)51-39(42(50)59)24-12-8-6-9-13-24)19-31(55)29-20-27(61-44(3,4)5)22-53(29)43(60)40(25-14-10-7-11-15-25)52-33(57)21-28-34(45)36(47)38(49)37(48)35(28)46/h6,8-9,12-13,23,25-27,29,39-40H,7,10-11,14-22H2,1-5H3,(H2,50,59)(H,51,56)(H,52,57)/t26?,27-,29+,39+,40+/m1/s1
InChIKeyKAVPFPBZEIQBDI-QGNBOGPYSA-N
XLogP5.66
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.93
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide?
The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide (CID 159080915) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide.
What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide?
The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide is CC(C)CC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)Cc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide?
The InChIKey is KAVPFPBZEIQBDI-QGNBOGPYSA-N. The full InChI is InChI=1S/C44H55F5N4O8/c1-23(2)18-26(41(58)30(54)16-17-32(56)51-39(42(50)59)24-12-8-6-9-13-24)19-31(55)29-20-27(61-44(3,4)5)22-53(29)43(60)40(25-14-10-7-11-15-25)52-33(57)21-28-34(45)36(47)38(49)37(48)35(28)46/h6,8-9,12-13,23,25-27,29,39-40H,7,10-11,14-22H2,1-5H3,(H2,50,59)(H,51,56)(H,52,57)/t26?,27-,29+,39+,40+/m1/s1.
What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide?
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide has a molecular weight of 862.93 g/mol, XLogP of 5.66, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide is sourced from PubChem (CID 159080915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).