tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate

C45H67NO8 — CID 58696462

IUPACtert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C45H67NO8/c1-9-10-11-14-18-23-35(47)24-19-15-12-13-16-22-27-38(45(8,51)33-40(48)53-43(2,3)4)41(49)46-39(42(50)54-44(5,6)7)32-34-28-30-37(31-29-34)52-36-25-20-17-21-26-36/h17,20-22,25-31,38-39,51H,9-16,18-19,23-24,32-33H2,1-8H3,(H,46,49)/b27-22+/t38-,39+,45+/m1/s1
InChIKeyKWAVCACUINRJPN-PWDBWSKRSA-N
MW750.03 g/mol
LogP9.77
Rot. Bonds24

About tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate

tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate (PubChem CID 58696462) has the molecular formula C45H67NO8 and a molecular weight of 750.03 g/mol. Its IUPAC name is tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate
PubChem CID58696462
Molecular FormulaC45H67NO8
Molecular Weight750.03 g/mol
Exact Mass749.49
IUPAC Nametert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C45H67NO8/c1-9-10-11-14-18-23-35(47)24-19-15-12-13-16-22-27-38(45(8,51)33-40(48)53-43(2,3)4)41(49)46-39(42(50)54-44(5,6)7)32-34-28-30-37(31-29-34)52-36-25-20-17-21-26-36/h17,20-22,25-31,38-39,51H,9-16,18-19,23-24,32-33H2,1-8H3,(H,46,49)/b27-22+/t38-,39+,45+/m1/s1
InChIKeyKWAVCACUINRJPN-PWDBWSKRSA-N
XLogP9.77
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.03
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
CID 58696495
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate
CID 59850491
N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
CID 91316425
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320813
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 91459782
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320815
tert-butyl (2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 123518275
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5278936
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate
CID 59850498
tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
CID 123303760
(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 10817650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate?
The IUPAC name of tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate (CID 58696462) is tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate.
What is the SMILES notation for tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate?
The canonical SMILES for tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate?
The InChIKey is KWAVCACUINRJPN-PWDBWSKRSA-N. The full InChI is InChI=1S/C45H67NO8/c1-9-10-11-14-18-23-35(47)24-19-15-12-13-16-22-27-38(45(8,51)33-40(48)53-43(2,3)4)41(49)46-39(42(50)54-44(5,6)7)32-34-28-30-37(31-29-34)52-36-25-20-17-21-26-36/h17,20-22,25-31,38-39,51H,9-16,18-19,23-24,32-33H2,1-8H3,(H,46,49)/b27-22+/t38-,39+,45+/m1/s1.
What are the key properties of tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate?
tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate has a molecular weight of 750.03 g/mol, XLogP of 9.77, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate is sourced from PubChem (CID 58696462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).