[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

C29H39FN6O9 — CID 163964082

IUPAC[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)[C@@H]3O)cc2F)cc1
InChIInChI=1S/C29H39FN6O9/c1-3-4-5-6-7-8-22(38)33-20(13-21(31)37)26(41)32-18-11-9-17(10-12-18)15-44-29(43)35-25-19(30)14-36(28(42)34-25)27-24(40)23(39)16(2)45-27/h9-12,14,16,20,23-24,27,39-40H,3-8,13,15H2,1-2H3,(H2,31,37)(H,32,41)(H,33,38)(H,34,35,42,43)/t16-,20-,23?,24+,27-/m1/s1
InChIKeySKCHXRFLSNDWJC-MQHVRGAFSA-N
MW634.66 g/mol
LogP1.43
Rot. Bonds15

About [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate

[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (PubChem CID 163964082) has the molecular formula C29H39FN6O9 and a molecular weight of 634.66 g/mol. Its IUPAC name is [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
PubChem CID163964082
Molecular FormulaC29H39FN6O9
Molecular Weight634.66 g/mol
Exact Mass634.28
IUPAC Name[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)[C@@H]3O)cc2F)cc1
InChIInChI=1S/C29H39FN6O9/c1-3-4-5-6-7-8-22(38)33-20(13-21(31)37)26(41)32-18-11-9-17(10-12-18)15-44-29(43)35-25-19(30)14-36(28(42)34-25)27-24(40)23(39)16(2)45-27/h9-12,14,16,20,23-24,27,39-40H,3-8,13,15H2,1-2H3,(H2,31,37)(H,32,41)(H,33,38)(H,34,35,42,43)/t16-,20-,23?,24+,27-/m1/s1
InChIKeySKCHXRFLSNDWJC-MQHVRGAFSA-N
XLogP1.43
TPSA224.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate (CID 163964082) is [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)C(O)[C@@H]3O)cc2F)cc1.
What is the InChIKey of [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is SKCHXRFLSNDWJC-MQHVRGAFSA-N. The full InChI is InChI=1S/C29H39FN6O9/c1-3-4-5-6-7-8-22(38)33-20(13-21(31)37)26(41)32-18-11-9-17(10-12-18)15-44-29(43)35-25-19(30)14-36(28(42)34-25)27-24(40)23(39)16(2)45-27/h9-12,14,16,20,23-24,27,39-40H,3-8,13,15H2,1-2H3,(H2,31,37)(H,32,41)(H,33,38)(H,34,35,42,43)/t16-,20-,23?,24+,27-/m1/s1.
What are the key properties of [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate?
[4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 634.66 g/mol, XLogP of 1.43, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]phenyl]methyl N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 163964082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).