tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate

C38H64FN3O7 — CID 141251497

IUPACtert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate
SMILESCOCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C38H64FN3O7/c1-24(2)28(21-35(44)41-31-17-16-29(39)22-34(31)48-19-13-18-47-9)20-32(42-37(46)49-38(6,7)8)33(43)23-30(25(3)4)36(45)40-26(5)27-14-11-10-12-15-27/h16-17,22,24-28,30,32-33,43H,10-15,18-21,23H2,1-9H3,(H,40,45)(H,41,44)(H,42,46)/t26-,28+,30?,32-,33-/m0/s1
InChIKeyFZWAOHNEYCWZQB-PKSWEZINSA-N
MW693.94 g/mol
LogP7.23
Rot. Bonds19

About tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate

tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate (PubChem CID 141251497) has the molecular formula C38H64FN3O7 and a molecular weight of 693.94 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate
PubChem CID141251497
Molecular FormulaC38H64FN3O7
Molecular Weight693.94 g/mol
Exact Mass693.47
IUPAC Nametert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate
SMILESCOCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C
InChIInChI=1S/C38H64FN3O7/c1-24(2)28(21-35(44)41-31-17-16-29(39)22-34(31)48-19-13-18-47-9)20-32(42-37(46)49-38(6,7)8)33(43)23-30(25(3)4)36(45)40-26(5)27-14-11-10-12-15-27/h16-17,22,24-28,30,32-33,43H,10-15,18-21,23H2,1-9H3,(H,40,45)(H,41,44)(H,42,46)/t26-,28+,30?,32-,33-/m0/s1
InChIKeyFZWAOHNEYCWZQB-PKSWEZINSA-N
XLogP7.23
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate (CID 141251497) is tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate is COCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(C(=O)N[C@@H](C)C1CCCCC1)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate?
The InChIKey is FZWAOHNEYCWZQB-PKSWEZINSA-N. The full InChI is InChI=1S/C38H64FN3O7/c1-24(2)28(21-35(44)41-31-17-16-29(39)22-34(31)48-19-13-18-47-9)20-32(42-37(46)49-38(6,7)8)33(43)23-30(25(3)4)36(45)40-26(5)27-14-11-10-12-15-27/h16-17,22,24-28,30,32-33,43H,10-15,18-21,23H2,1-9H3,(H,40,45)(H,41,44)(H,42,46)/t26-,28+,30?,32-,33-/m0/s1.
What are the key properties of tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate?
tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate has a molecular weight of 693.94 g/mol, XLogP of 7.23, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S,6S,8S)-8-[[(1S)-1-cyclohexylethyl]carbamoyl]-1-[4-fluoro-2-(3-methoxypropoxy)anilino]-6-hydroxy-9-methyl-1-oxo-3-propan-2-yldecan-5-yl]carbamate is sourced from PubChem (CID 141251497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).